Molecule SMILES: O=C1NC(=CO1)C1CN1
Rotational constants A, B, C (GHz): 5.11778, 0.98943, 0.87345
Dipole moment mu (Debye): 3.9397
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1264.5263
Zero-point vibrational energy (Hartree): 0.114351
Internal energy at 0 K (Hartree): -453.965611
Internal energy at 298.15 K (Hartree): -453.958015
Enthalpy at 298.15 K (Hartree): -453.957071
Free energy at 298.15 K (Hartree): -453.998394
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1526.8756065971
Atomization energy at 298.15 K (kcal/mol): -1535.440476938
Atomization enthalpy at 298.15 K (kcal/mol): -1543.737400936
Atomization free energy at 298.15 K (kcal/mol): -1424.062022001