Molecule SMILES: C1OC23CC=CC2CC13
Rotational constants A, B, C (GHz): 3.15882, 1.73214, 1.34537
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 985.102
Zero-point vibrational energy (Hartree): 0.161414
Internal energy at 0 K (Hartree): -385.869075
Internal energy at 298.15 K (Hartree): -385.862087
Enthalpy at 298.15 K (Hartree): -385.861143
Free energy at 298.15 K (Hartree): -385.900409
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1899.8399733101
Atomization energy at 298.15 K (kcal/mol): -1912.3424626261
Atomization enthalpy at 298.15 K (kcal/mol): -1923.011370644
Atomization free energy at 298.15 K (kcal/mol): -1770.247442139