Molecule SMILES: CC1=CC2CC(=O)C2C1
Rotational constants A, B, C (GHz): 3.0552, 1.3017, 1.1155
Dipole moment mu (Debye): 2.6816
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1161.8285
Zero-point vibrational energy (Hartree): 0.159388
Internal energy at 0 K (Hartree): -385.92246
Internal energy at 298.15 K (Hartree): -385.914374
Enthalpy at 298.15 K (Hartree): -385.91343
Free energy at 298.15 K (Hartree): -385.955286
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1933.3395412751
Atomization energy at 298.15 K (kcal/mol): -1945.1530257091
Atomization enthalpy at 298.15 K (kcal/mol): -1955.821933727
Atomization free energy at 298.15 K (kcal/mol): -1804.6832535321