Molecule SMILES: O=C1C2CC1C1CC1C2
Rotational constants A, B, C (GHz): 2.47785, 1.81359, 1.63202
Dipole moment mu (Debye): 2.9689
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 942.9265
Zero-point vibrational energy (Hartree): 0.162174
Internal energy at 0 K (Hartree): -385.893588
Internal energy at 298.15 K (Hartree): -385.886636
Enthalpy at 298.15 K (Hartree): -385.885692
Free energy at 298.15 K (Hartree): -385.92463
Heat capacity at 298.15 K (cal/mol K): 28.862
Atomization energy at 0 K (kcal/mol): -1915.2221014271
Atomization energy at 298.15 K (kcal/mol): -1927.7471810671
Atomization enthalpy at 298.15 K (kcal/mol): -1938.416089085
Atomization free energy at 298.15 K (kcal/mol): -1785.4463376281