Molecule SMILES: O=C1CC2CC1CCC2
Rotational constants A, B, C (GHz): 2.39689, 1.71406, 1.49812
Dipole moment mu (Debye): 2.8705
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1011.7849
Zero-point vibrational energy (Hartree): 0.18642
Internal energy at 0 K (Hartree): -387.147394
Internal energy at 298.15 K (Hartree): -387.140098
Enthalpy at 298.15 K (Hartree): -387.139154
Free energy at 298.15 K (Hartree): -387.178823
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -2074.1450307671
Atomization energy at 298.15 K (kcal/mol): -2088.2313527991
Atomization enthalpy at 298.15 K (kcal/mol): -2100.086252827
Atomization free energy at 298.15 K (kcal/mol): -1931.241151179