Molecule SMILES: COC1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.85637, 1.21163, 1.01029
Dipole moment mu (Debye): 3.3787
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1235.6404
Zero-point vibrational energy (Hartree): 0.158053
Internal energy at 0 K (Hartree): -422.971797
Internal energy at 298.15 K (Hartree): -422.963015
Enthalpy at 298.15 K (Hartree): -422.962071
Free energy at 298.15 K (Hartree): -423.006038
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1827.6231000451
Atomization energy at 298.15 K (kcal/mol): -1838.999210706
Atomization enthalpy at 298.15 K (kcal/mol): -1849.668118724
Atomization free energy at 298.15 K (kcal/mol): -1699.5987138651