Molecule SMILES: N=COC1C2NC1C2=O
Rotational constants A, B, C (GHz): 4.24987, 1.09333, 0.99994
Dipole moment mu (Debye): 2.6134
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1162.5234
Zero-point vibrational energy (Hartree): 0.112949
Internal energy at 0 K (Hartree): -453.87473
Internal energy at 298.15 K (Hartree): -453.867176
Enthalpy at 298.15 K (Hartree): -453.866232
Free energy at 298.15 K (Hartree): -453.907469
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1469.846961168
Atomization energy at 298.15 K (kcal/mol): -1478.438186887
Atomization enthalpy at 298.15 K (kcal/mol): -1486.735110885
Atomization free energy at 298.15 K (kcal/mol): -1367.005766176