Molecule SMILES: CC12CC1(C)C(CO)C2
Rotational constants A, B, C (GHz): 2.52444, 1.18478, 1.00619
Dipole moment mu (Debye): 1.5767
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1323.6825
Zero-point vibrational energy (Hartree): 0.204404
Internal energy at 0 K (Hartree): -388.26883
Internal energy at 298.15 K (Hartree): -388.25884
Enthalpy at 298.15 K (Hartree): -388.257896
Free energy at 298.15 K (Hartree): -388.303187
Heat capacity at 298.15 K (cal/mol K): 37.992
Atomization energy at 0 K (kcal/mol): -2150.004593777
Atomization energy at 298.15 K (kcal/mol): -2164.1775120511
Atomization enthalpy at 298.15 K (kcal/mol): -2177.218404089
Atomization free energy at 298.15 K (kcal/mol): -1995.5670987691