Molecule SMILES: O=CC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.36317, 1.46942, 1.42618
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 990.1299
Zero-point vibrational energy (Hartree): 0.16199
Internal energy at 0 K (Hartree): -385.911889
Internal energy at 298.15 K (Hartree): -385.904951
Enthalpy at 298.15 K (Hartree): -385.904007
Free energy at 298.15 K (Hartree): -385.943417
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1926.706143636
Atomization energy at 298.15 K (kcal/mol): -1939.240008402
Atomization enthalpy at 298.15 K (kcal/mol): -1949.90891642
Atomization free energy at 298.15 K (kcal/mol): -1797.235349211