Molecule SMILES: OC12C3C1C1CC3C2=C1
Rotational constants A, B, C (GHz): 3.5942, 1.86545, 1.79273
Dipole moment mu (Debye): 3.5079
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 828.51
Zero-point vibrational energy (Hartree): 0.136286
Internal energy at 0 K (Hartree): -384.559208
Internal energy at 298.15 K (Hartree): -384.552566
Enthalpy at 298.15 K (Hartree): -384.551621
Free energy at 298.15 K (Hartree): -384.589503
Heat capacity at 298.15 K (cal/mol K): 28.22
Atomization energy at 0 K (kcal/mol): -1705.7382619211
Atomization energy at 298.15 K (kcal/mol): -1716.6807638631
Atomization enthalpy at 298.15 K (kcal/mol): -1726.163052362
Atomization free energy at 298.15 K (kcal/mol): -1588.864710671