Molecule SMILES: O=C1CC2C1CC21CC1
Rotational constants A, B, C (GHz): 3.83908, 1.19499, 1.10416
Dipole moment mu (Debye): 2.8868
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1151.8067
Zero-point vibrational energy (Hartree): 0.159102
Internal energy at 0 K (Hartree): -385.868856
Internal energy at 298.15 K (Hartree): -385.861033
Enthalpy at 298.15 K (Hartree): -385.860089
Free energy at 298.15 K (Hartree): -385.901574
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1899.702548839
Atomization energy at 298.15 K (kcal/mol): -1911.68106814
Atomization enthalpy at 298.15 K (kcal/mol): -1922.349976158
Atomization free energy at 298.15 K (kcal/mol): -1770.9784901241