Molecule SMILES: N=C1N(CCC1=O)C=O
Rotational constants A, B, C (GHz): 3.08504, 1.38948, 0.97429
Dipole moment mu (Debye): 5.6403
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1129.6506
Zero-point vibrational energy (Hartree): 0.113122
Internal energy at 0 K (Hartree): -453.994562
Internal energy at 298.15 K (Hartree): -453.986524
Enthalpy at 298.15 K (Hartree): -453.985579
Free energy at 298.15 K (Hartree): -454.027916
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1545.042619656
Atomization energy at 298.15 K (kcal/mol): -1553.330131019
Atomization enthalpy at 298.15 K (kcal/mol): -1561.626427508
Atomization free energy at 298.15 K (kcal/mol): -1442.587342699