Molecule SMILES: OC12C3C1C1C=C2CC31
Rotational constants A, B, C (GHz): 3.00704, 2.02044, 1.8775
Dipole moment mu (Debye): 1.704
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1215
Electronic spatial extent r2 (Bohr^2): 822.7905
Zero-point vibrational energy (Hartree): 0.136335
Internal energy at 0 K (Hartree): -384.533214
Internal energy at 298.15 K (Hartree): -384.526788
Enthalpy at 298.15 K (Hartree): -384.525844
Free energy at 298.15 K (Hartree): -384.563307
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1689.426792975
Atomization energy at 298.15 K (kcal/mol): -1700.504836861
Atomization enthalpy at 298.15 K (kcal/mol): -1709.987752869
Atomization free energy at 298.15 K (kcal/mol): -1572.4264849071