Molecule SMILES: CC1=CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.68438, 1.98237, 1.2992
Dipole moment mu (Debye): 5.5948
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 875.6199
Zero-point vibrational energy (Hartree): 0.095178
Internal energy at 0 K (Hartree): -398.65805
Internal energy at 298.15 K (Hartree): -398.650535
Enthalpy at 298.15 K (Hartree): -398.649591
Free energy at 298.15 K (Hartree): -398.690069
Heat capacity at 298.15 K (cal/mol K): 26.509
Atomization energy at 0 K (kcal/mol): -1386.673153254
Atomization energy at 298.15 K (kcal/mol): -1393.511746336
Atomization enthalpy at 298.15 K (kcal/mol): -1400.623305833
Atomization free energy at 298.15 K (kcal/mol): -1299.500857992