Molecule SMILES: C1CC2(OCC=C2)C=C1
Rotational constants A, B, C (GHz): 3.89607, 1.23223, 1.22714
Dipole moment mu (Debye): 1.3747
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1112.3409
Zero-point vibrational energy (Hartree): 0.160789
Internal energy at 0 K (Hartree): -385.906498
Internal energy at 298.15 K (Hartree): -385.898878
Enthalpy at 298.15 K (Hartree): -385.897934
Free energy at 298.15 K (Hartree): -385.938921
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1923.323242617
Atomization energy at 298.15 K (kcal/mol): -1935.4291462451
Atomization enthalpy at 298.15 K (kcal/mol): -1946.098054263
Atomization free energy at 298.15 K (kcal/mol): -1794.414068747