Molecule SMILES: CC12CC3(CCC13)OC2
Rotational constants A, B, C (GHz): 3.054, 1.55887, 1.4461
Dipole moment mu (Debye): 1.6332
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1029.4553
Zero-point vibrational energy (Hartree): 0.183473
Internal energy at 0 K (Hartree): -387.009152
Internal energy at 298.15 K (Hartree): -387.001604
Enthalpy at 298.15 K (Hartree): -387.00066
Free energy at 298.15 K (Hartree): -387.040396
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1987.396931589
Atomization energy at 298.15 K (kcal/mol): -2001.3251213531
Atomization enthalpy at 298.15 K (kcal/mol): -2013.180021381
Atomization free energy at 298.15 K (kcal/mol): -1844.3769628361