Molecule SMILES: CC1OC2CC=CC2=C1
Rotational constants A, B, C (GHz): 3.87014, 1.29863, 1.08337
Dipole moment mu (Debye): 1.2852
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1153.1162
Zero-point vibrational energy (Hartree): 0.160755
Internal energy at 0 K (Hartree): -385.906798
Internal energy at 298.15 K (Hartree): -385.899201
Enthalpy at 298.15 K (Hartree): -385.898256
Free energy at 298.15 K (Hartree): -385.93879
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1923.511495317
Atomization energy at 298.15 K (kcal/mol): -1935.631831652
Atomization enthalpy at 298.15 K (kcal/mol): -1946.300112161
Atomization free energy at 298.15 K (kcal/mol): -1794.331865068