Molecule SMILES: O=CC1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.30135, 1.13922, 0.87959
Dipole moment mu (Debye): 1.7794
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1255.6214
Zero-point vibrational energy (Hartree): 0.135827
Internal energy at 0 K (Hartree): -421.874693
Internal energy at 298.15 K (Hartree): -421.866547
Enthalpy at 298.15 K (Hartree): -421.865603
Free energy at 298.15 K (Hartree): -421.908016
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1767.0320860231
Atomization energy at 298.15 K (kcal/mol): -1777.0301869201
Atomization enthalpy at 298.15 K (kcal/mol): -1786.513102928
Atomization free energy at 298.15 K (kcal/mol): -1651.8026083531