Molecule SMILES: c1c2c(co1)OCC=C2
Rotational constants A, B, C (GHz): 3.75372, 1.60028, 1.13932
Dipole moment mu (Debye): 1.7782
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1000.9974
Zero-point vibrational energy (Hartree): 0.115424
Internal energy at 0 K (Hartree): -420.652582
Internal energy at 298.15 K (Hartree): -420.646039
Enthalpy at 298.15 K (Hartree): -420.645095
Free energy at 298.15 K (Hartree): -420.683546
Heat capacity at 298.15 K (cal/mol K): 25.972
Atomization energy at 0 K (kcal/mol): -1627.9980544381
Atomization energy at 298.15 K (kcal/mol): -1637.224946774
Atomization enthalpy at 298.15 K (kcal/mol): -1645.521870772
Atomization free energy at 298.15 K (kcal/mol): -1524.659244809