Molecule SMILES: CCC1=CC2CC1C2=O
Rotational constants A, B, C (GHz): 3.18196, 1.17515, 1.10569
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1204.5031
Zero-point vibrational energy (Hartree): 0.159469
Internal energy at 0 K (Hartree): -385.888646
Internal energy at 298.15 K (Hartree): -385.880443
Enthalpy at 298.15 K (Hartree): -385.879499
Free energy at 298.15 K (Hartree): -385.921791
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1912.1209519491
Atomization energy at 298.15 K (kcal/mol): -1923.8610178301
Atomization enthalpy at 298.15 K (kcal/mol): -1934.529925848
Atomization free energy at 298.15 K (kcal/mol): -1783.6648395771