Molecule SMILES: N=C1NC(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.92175, 1.28915, 1.01608
Dipole moment mu (Debye): 4.4494
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1137.6163
Zero-point vibrational energy (Hartree): 0.112377
Internal energy at 0 K (Hartree): -453.982733
Internal energy at 298.15 K (Hartree): -453.974513
Enthalpy at 298.15 K (Hartree): -453.973569
Free energy at 298.15 K (Hartree): -454.017083
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1537.619815695
Atomization energy at 298.15 K (kcal/mol): -1545.79312042
Atomization enthalpy at 298.15 K (kcal/mol): -1554.090044418
Atomization free energy at 298.15 K (kcal/mol): -1435.789537702