Molecule SMILES: COC1(CCC1C)C=O
Rotational constants A, B, C (GHz): 1.88809, 1.64268, 1.16634
Dipole moment mu (Debye): 1.8401
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1182.3209
Zero-point vibrational energy (Hartree): 0.179723
Internal energy at 0 K (Hartree): -424.218465
Internal energy at 298.15 K (Hartree): -424.20848
Enthalpy at 298.15 K (Hartree): -424.207536
Free energy at 298.15 K (Hartree): -424.253235
Heat capacity at 298.15 K (cal/mol K): 36.307
Atomization energy at 0 K (kcal/mol): -1982.0668701431
Atomization energy at 298.15 K (kcal/mol): -1994.4651929651
Atomization enthalpy at 298.15 K (kcal/mol): -2006.320092993
Atomization free energy at 298.15 K (kcal/mol): -1841.0034744521