Molecule SMILES: OC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.67216, 3.44031, 1.88187
Dipole moment mu (Debye): 4.1278
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 632.5293
Zero-point vibrational energy (Hartree): 0.090752
Internal energy at 0 K (Hartree): -360.542541
Internal energy at 298.15 K (Hartree): -360.536231
Enthalpy at 298.15 K (Hartree): -360.535287
Free energy at 298.15 K (Hartree): -360.572723
Heat capacity at 298.15 K (cal/mol K): 23.062
Atomization energy at 0 K (kcal/mol): -1218.0382671211
Atomization energy at 298.15 K (kcal/mol): -1224.743828295
Atomization enthalpy at 298.15 K (kcal/mol): -1231.263019296
Atomization free energy at 298.15 K (kcal/mol): -1138.8403562311