Molecule SMILES: CC1=CC2OC1C(C)=C2
Rotational constants A, B, C (GHz): 2.36336, 1.77101, 1.30011
Dipole moment mu (Debye): 2.0014
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1062.3782
Zero-point vibrational energy (Hartree): 0.159189
Internal energy at 0 K (Hartree): -385.876514
Internal energy at 298.15 K (Hartree): -385.868441
Enthalpy at 298.15 K (Hartree): -385.867497
Free energy at 298.15 K (Hartree): -385.908792
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1904.508012761
Atomization energy at 298.15 K (kcal/mol): -1916.3296548121
Atomization enthalpy at 298.15 K (kcal/mol): -1926.99856283
Atomization free energy at 298.15 K (kcal/mol): -1775.5078500861