Molecule SMILES: CC12CC1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.01864, 1.77478, 1.63802
Dipole moment mu (Debye): 1.5174
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 924.5137
Zero-point vibrational energy (Hartree): 0.161125
Internal energy at 0 K (Hartree): -385.86133
Internal energy at 298.15 K (Hartree): -385.85437
Enthalpy at 298.15 K (Hartree): -385.853426
Free energy at 298.15 K (Hartree): -385.89212
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1894.9799161051
Atomization energy at 298.15 K (kcal/mol): -1907.4999756731
Atomization enthalpy at 298.15 K (kcal/mol): -1918.168883691
Atomization free energy at 298.15 K (kcal/mol): -1765.046020038