Molecule SMILES: NC1C=CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.02726, 1.4313, 0.99738
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1112.4165
Zero-point vibrational energy (Hartree): 0.114597
Internal energy at 0 K (Hartree): -454.016617
Internal energy at 298.15 K (Hartree): -454.008826
Enthalpy at 298.15 K (Hartree): -454.007882
Free energy at 298.15 K (Hartree): -454.049254
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1558.882330651
Atomization energy at 298.15 K (kcal/mol): -1567.324836737
Atomization enthalpy at 298.15 K (kcal/mol): -1575.621760735
Atomization free energy at 298.15 K (kcal/mol): -1455.977129741