Molecule SMILES: CC12OCC11CC2C=C1
Rotational constants A, B, C (GHz): 2.67171, 2.06739, 1.62015
Dipole moment mu (Debye): 1.6419
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 909.4036
Zero-point vibrational energy (Hartree): 0.159045
Internal energy at 0 K (Hartree): -385.758828
Internal energy at 298.15 K (Hartree): -385.751642
Enthalpy at 298.15 K (Hartree): -385.750698
Free energy at 298.15 K (Hartree): -385.789627
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1830.658988587
Atomization energy at 298.15 K (kcal/mol): -1843.037231121
Atomization enthalpy at 298.15 K (kcal/mol): -1853.706139139
Atomization free energy at 298.15 K (kcal/mol): -1700.730740101