Molecule SMILES: O=C1C2CC2C2CCC12
Rotational constants A, B, C (GHz): 2.48276, 1.87839, 1.32525
Dipole moment mu (Debye): 3.1783
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1002.1748
Zero-point vibrational energy (Hartree): 0.161764
Internal energy at 0 K (Hartree): -385.895826
Internal energy at 298.15 K (Hartree): -385.888675
Enthalpy at 298.15 K (Hartree): -385.887731
Free energy at 298.15 K (Hartree): -385.927351
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1916.626466569
Atomization energy at 298.15 K (kcal/mol): -1929.0266719181
Atomization enthalpy at 298.15 K (kcal/mol): -1939.695579936
Atomization free energy at 298.15 K (kcal/mol): -1787.153789617