Molecule SMILES: CC1C2COC2C1C=O
Rotational constants A, B, C (GHz): 2.35713, 1.64272, 1.30144
Dipole moment mu (Debye): 3.2241
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1051.4142
Zero-point vibrational energy (Hartree): 0.158454
Internal energy at 0 K (Hartree): -422.996482
Internal energy at 298.15 K (Hartree): -422.987966
Enthalpy at 298.15 K (Hartree): -422.987022
Free energy at 298.15 K (Hartree): -423.03058
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1843.1131597101
Atomization energy at 298.15 K (kcal/mol): -1854.656187765
Atomization enthalpy at 298.15 K (kcal/mol): -1865.3250957831
Atomization free energy at 298.15 K (kcal/mol): -1714.999039743