Molecule SMILES: CC1C(CCO)C1C=O
Rotational constants A, B, C (GHz): 1.93041, 1.04365, 0.79328
Dipole moment mu (Debye): 2.6823
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1516.4566
Zero-point vibrational energy (Hartree): 0.180319
Internal energy at 0 K (Hartree): -424.218964
Internal energy at 298.15 K (Hartree): -424.208535
Enthalpy at 298.15 K (Hartree): -424.207591
Free energy at 298.15 K (Hartree): -424.255171
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -1982.3799971341
Atomization energy at 298.15 K (kcal/mol): -1994.49970596
Atomization enthalpy at 298.15 K (kcal/mol): -2006.354605988
Atomization free energy at 298.15 K (kcal/mol): -1842.2183318761