Molecule SMILES: NC1=NCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.55125, 1.71436, 1.42857
Dipole moment mu (Debye): 2.2274
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 945.6988
Zero-point vibrational energy (Hartree): 0.114068
Internal energy at 0 K (Hartree): -453.942024
Internal energy at 298.15 K (Hartree): -453.934846
Enthalpy at 298.15 K (Hartree): -453.933902
Free energy at 298.15 K (Hartree): -453.973497
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1512.074551814
Atomization energy at 298.15 K (kcal/mol): -1520.901720917
Atomization enthalpy at 298.15 K (kcal/mol): -1529.198644915
Atomization free energy at 298.15 K (kcal/mol): -1408.438930428