Molecule SMILES: O=C1CC2C1C21CCC1
Rotational constants A, B, C (GHz): 3.81541, 1.12977, 1.103
Dipole moment mu (Debye): 3.473
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1181.1354
Zero-point vibrational energy (Hartree): 0.159486
Internal energy at 0 K (Hartree): -385.870216
Internal energy at 298.15 K (Hartree): -385.862381
Enthalpy at 298.15 K (Hartree): -385.861437
Free energy at 298.15 K (Hartree): -385.902859
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1900.5559610791
Atomization energy at 298.15 K (kcal/mol): -1912.5269502721
Atomization enthalpy at 298.15 K (kcal/mol): -1923.19585829
Atomization free energy at 298.15 K (kcal/mol): -1771.784839189