Molecule SMILES: O=CC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.88004, 1.42861, 1.40835
Dipole moment mu (Debye): 2.4943
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1053.1004
Zero-point vibrational energy (Hartree): 0.185651
Internal energy at 0 K (Hartree): -387.125644
Internal energy at 298.15 K (Hartree): -387.117965
Enthalpy at 298.15 K (Hartree): -387.117021
Free energy at 298.15 K (Hartree): -387.157922
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -2060.4967100171
Atomization energy at 298.15 K (kcal/mol): -2074.3426961021
Atomization enthalpy at 298.15 K (kcal/mol): -2086.19759613
Atomization free energy at 298.15 K (kcal/mol): -1918.1255855701