Molecule SMILES: O=C1CC2C3CC1C23
Rotational constants A, B, C (GHz): 4.09099, 2.1854, 1.80485
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 756.5293
Zero-point vibrational energy (Hartree): 0.132868
Internal energy at 0 K (Hartree): -346.603318
Internal energy at 298.15 K (Hartree): -346.597392
Enthalpy at 298.15 K (Hartree): -346.596448
Free energy at 298.15 K (Hartree): -346.633206
Heat capacity at 298.15 K (cal/mol K): 24.248
Atomization energy at 0 K (kcal/mol): -1637.265734859
Atomization energy at 298.15 K (kcal/mol): -1647.768352992
Atomization enthalpy at 298.15 K (kcal/mol): -1656.658900504
Atomization free energy at 298.15 K (kcal/mol): -1529.263905851