Molecule SMILES: ON=C1C2NC1C2C=O
Rotational constants A, B, C (GHz): 2.46776, 1.30925, 0.98417
Dipole moment mu (Debye): 0.9996
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1172.9291
Zero-point vibrational energy (Hartree): 0.111297
Internal energy at 0 K (Hartree): -453.81072
Internal energy at 298.15 K (Hartree): -453.802699
Enthalpy at 298.15 K (Hartree): -453.801755
Free energy at 298.15 K (Hartree): -453.843855
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1429.680110078
Atomization energy at 298.15 K (kcal/mol): -1437.9782890941
Atomization enthalpy at 298.15 K (kcal/mol): -1446.275213092
Atomization free energy at 298.15 K (kcal/mol): -1327.08740865