Molecule SMILES: CCc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 5.03551, 1.34547, 1.13166
Dipole moment mu (Debye): 5.2215
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1036.0259
Zero-point vibrational energy (Hartree): 0.119436
Internal energy at 0 K (Hartree): -399.862269
Internal energy at 298.15 K (Hartree): -399.854707
Enthalpy at 298.15 K (Hartree): -399.853763
Free energy at 298.15 K (Hartree): -399.894467
Heat capacity at 298.15 K (cal/mol K): 27.492
Atomization energy at 0 K (kcal/mol): -1514.4797938111
Atomization energy at 298.15 K (kcal/mol): -1523.0659994581
Atomization enthalpy at 298.15 K (kcal/mol): -1531.363550965
Atomization free energy at 298.15 K (kcal/mol): -1414.048860888