Molecule SMILES: OC1CC=CC=CC1=O
Rotational constants A, B, C (GHz): 2.56556, 1.6156, 1.03741
Dipole moment mu (Debye): 3.626
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1111.2414
Zero-point vibrational energy (Hartree): 0.137275
Internal energy at 0 K (Hartree): -421.860295
Internal energy at 298.15 K (Hartree): -421.85255
Enthalpy at 298.15 K (Hartree): -421.851606
Free energy at 298.15 K (Hartree): -421.892634
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1757.9972114411
Atomization energy at 298.15 K (kcal/mol): -1768.2469434471
Atomization enthalpy at 298.15 K (kcal/mol): -1777.729859455
Atomization free energy at 298.15 K (kcal/mol): -1642.150264915