Molecule SMILES: N=C1OCC=CNC1=O
Rotational constants A, B, C (GHz): 2.4656, 1.81685, 1.13666
Dipole moment mu (Debye): 4.9209
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1027.6681
Zero-point vibrational energy (Hartree): 0.114234
Internal energy at 0 K (Hartree): -453.968148
Internal energy at 298.15 K (Hartree): -453.960446
Enthalpy at 298.15 K (Hartree): -453.959502
Free energy at 298.15 K (Hartree): -454.000967
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1528.46759693
Atomization energy at 298.15 K (kcal/mol): -1536.965951317
Atomization enthalpy at 298.15 K (kcal/mol): -1545.262875315
Atomization free energy at 298.15 K (kcal/mol): -1425.6766026581