Molecule SMILES: O=C1CC=C2CCC2C1
Rotational constants A, B, C (GHz): 3.47242, 1.309, 1.01063
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1175.5666
Zero-point vibrational energy (Hartree): 0.160705
Internal energy at 0 K (Hartree): -385.912634
Internal energy at 298.15 K (Hartree): -385.904961
Enthalpy at 298.15 K (Hartree): -385.904016
Free energy at 298.15 K (Hartree): -385.94499
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1927.1736378411
Atomization energy at 298.15 K (kcal/mol): -1939.2462834921
Atomization enthalpy at 298.15 K (kcal/mol): -1949.914564001
Atomization free energy at 298.15 K (kcal/mol): -1798.222420868