Molecule SMILES: OC1CN=C2OC3C1C23
Rotational constants A, B, C (GHz): 2.87621, 1.88721, 1.67847
Dipole moment mu (Debye): 3.6015
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 856.4285
Zero-point vibrational energy (Hartree): 0.125303
Internal energy at 0 K (Hartree): -437.790985
Internal energy at 298.15 K (Hartree): -437.784322
Enthalpy at 298.15 K (Hartree): -437.783378
Free energy at 298.15 K (Hartree): -437.821737
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1565.900391307
Atomization energy at 298.15 K (kcal/mol): -1575.939907798
Atomization enthalpy at 298.15 K (kcal/mol): -1584.8298278011
Atomization free energy at 298.15 K (kcal/mol): -1455.434961965