Molecule SMILES: CN1C=CCOC1=O
Rotational constants A, B, C (GHz): 3.30434, 2.30888, 1.39999
Dipole moment mu (Debye): 4.1963
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 853.1929
Zero-point vibrational energy (Hartree): 0.119823
Internal energy at 0 K (Hartree): -399.845225
Internal energy at 298.15 K (Hartree): -399.837731
Enthalpy at 298.15 K (Hartree): -399.836787
Free energy at 298.15 K (Hartree): -399.877667
Heat capacity at 298.15 K (cal/mol K): 26.501
Atomization energy at 0 K (kcal/mol): -1503.7845304151
Atomization energy at 298.15 K (kcal/mol): -1512.4134066741
Atomization enthalpy at 298.15 K (kcal/mol): -1520.710958181
Atomization free energy at 298.15 K (kcal/mol): -1403.506709688