Molecule SMILES: CC1=CC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.75358, 1.69056, 1.46884
Dipole moment mu (Debye): 1.7532
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 994.1043
Zero-point vibrational energy (Hartree): 0.16107
Internal energy at 0 K (Hartree): -385.900841
Internal energy at 298.15 K (Hartree): -385.893415
Enthalpy at 298.15 K (Hartree): -385.89247
Free energy at 298.15 K (Hartree): -385.932338
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1919.7734242041
Atomization energy at 298.15 K (kcal/mol): -1932.0010645781
Atomization enthalpy at 298.15 K (kcal/mol): -1942.669345087
Atomization free energy at 298.15 K (kcal/mol): -1790.2831770001