Molecule SMILES: CC1=CC2OC1C=C2C
Rotational constants A, B, C (GHz): 3.1506, 1.3394, 1.30953
Dipole moment mu (Debye): 1.9463
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1103.1605
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -385.877122
Internal energy at 298.15 K (Hartree): -385.869055
Enthalpy at 298.15 K (Hartree): -385.868111
Free energy at 298.15 K (Hartree): -385.909379
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1904.889538233
Atomization energy at 298.15 K (kcal/mol): -1916.7149453381
Atomization enthalpy at 298.15 K (kcal/mol): -1927.383853356
Atomization free energy at 298.15 K (kcal/mol): -1775.876197869