Molecule SMILES: OC1CC2N=COC12
Rotational constants A, B, C (GHz): 3.74863, 2.19222, 1.72605
Dipole moment mu (Debye): 0.9417
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 761.6695
Zero-point vibrational energy (Hartree): 0.120782
Internal energy at 0 K (Hartree): -399.794577
Internal energy at 298.15 K (Hartree): -399.788157
Enthalpy at 298.15 K (Hartree): -399.787213
Free energy at 298.15 K (Hartree): -399.825351
Heat capacity at 298.15 K (cal/mol K): 24.727
Atomization energy at 0 K (kcal/mol): -1472.002454583
Atomization energy at 298.15 K (kcal/mol): -1481.3052755081
Atomization enthalpy at 298.15 K (kcal/mol): -1489.602827015
Atomization free energy at 298.15 K (kcal/mol): -1370.677948844