Molecule SMILES: CC1CC=CC=CC1=O
Rotational constants A, B, C (GHz): 2.49092, 1.58643, 1.02093
Dipole moment mu (Debye): 3.2952
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1169.3638
Zero-point vibrational energy (Hartree): 0.16032
Internal energy at 0 K (Hartree): -385.929917
Internal energy at 298.15 K (Hartree): -385.921559
Enthalpy at 298.15 K (Hartree): -385.920615
Free energy at 298.15 K (Hartree): -385.963041
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1938.0188758881
Atomization energy at 298.15 K (kcal/mol): -1949.6616778741
Atomization enthalpy at 298.15 K (kcal/mol): -1960.330585892
Atomization free energy at 298.15 K (kcal/mol): -1809.549585827