Molecule SMILES: OC(C=O)C1CC=CC1
Rotational constants A, B, C (GHz): 3.74862, 1.00627, 0.82815
Dipole moment mu (Debye): 2.2441
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1357.8446
Zero-point vibrational energy (Hartree): 0.158741
Internal energy at 0 K (Hartree): -423.045125
Internal energy at 298.15 K (Hartree): -423.036406
Enthalpy at 298.15 K (Hartree): -423.035462
Free energy at 298.15 K (Hartree): -423.079192
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1873.637079997
Atomization energy at 298.15 K (kcal/mol): -1885.052723725
Atomization enthalpy at 298.15 K (kcal/mol): -1895.721631743
Atomization free energy at 298.15 K (kcal/mol): -1745.503507251