Molecule SMILES: O=C1CC2C3CC2C3C1
Rotational constants A, B, C (GHz): 4.0153, 1.36644, 1.18105
Dipole moment mu (Debye): 2.7804
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1066.3975
Zero-point vibrational energy (Hartree): 0.161635
Internal energy at 0 K (Hartree): -385.878019
Internal energy at 298.15 K (Hartree): -385.871073
Enthalpy at 298.15 K (Hartree): -385.870129
Free energy at 298.15 K (Hartree): -385.910081
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1905.452413806
Atomization energy at 298.15 K (kcal/mol): -1917.9812585001
Atomization enthalpy at 298.15 K (kcal/mol): -1928.650166518
Atomization free energy at 298.15 K (kcal/mol): -1776.3167091871