Molecule SMILES: CC1C2C3C1C(=O)C23O
Rotational constants A, B, C (GHz): 2.92501, 1.51924, 1.16044
Dipole moment mu (Debye): 3.6248
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1069.8104
Zero-point vibrational energy (Hartree): 0.134739
Internal energy at 0 K (Hartree): -421.790412
Internal energy at 298.15 K (Hartree): -421.78239
Enthalpy at 298.15 K (Hartree): -421.781446
Free energy at 298.15 K (Hartree): -421.822593
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1714.1449999941
Atomization energy at 298.15 K (kcal/mol): -1724.2209120071
Atomization enthalpy at 298.15 K (kcal/mol): -1733.7038280151
Atomization free energy at 298.15 K (kcal/mol): -1598.1989070461