Molecule SMILES: CC12CC(C)(C1)C21CO1
Rotational constants A, B, C (GHz): 2.14781, 1.81446, 1.27773
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1101.4451
Zero-point vibrational energy (Hartree): 0.181071
Internal energy at 0 K (Hartree): -387.031794
Internal energy at 298.15 K (Hartree): -387.022927
Enthalpy at 298.15 K (Hartree): -387.021983
Free energy at 298.15 K (Hartree): -387.064597
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -2001.6049903671
Atomization energy at 298.15 K (kcal/mol): -2014.7054957601
Atomization enthalpy at 298.15 K (kcal/mol): -2026.560395788
Atomization free energy at 298.15 K (kcal/mol): -1859.5633081451