Molecule SMILES: CC1(C)C2C3C1CC23O
Rotational constants A, B, C (GHz): 3.09501, 1.36664, 1.29977
Dipole moment mu (Debye): 1.3753
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1101.9922
Zero-point vibrational energy (Hartree): 0.181594
Internal energy at 0 K (Hartree): -387.04173
Internal energy at 298.15 K (Hartree): -387.033227
Enthalpy at 298.15 K (Hartree): -387.032283
Free energy at 298.15 K (Hartree): -387.073885
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -2007.839919791
Atomization energy at 298.15 K (kcal/mol): -2021.1688384601
Atomization enthalpy at 298.15 K (kcal/mol): -2033.023738488
Atomization free energy at 298.15 K (kcal/mol): -1865.3916117371