Molecule SMILES: N=C1NC(=O)N=CO1
Rotational constants A, B, C (GHz): 4.17776, 2.05433, 1.37714
Dipole moment mu (Debye): 3.4253
Isotropic polarizability alpha (Bohr^3): 55.3
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 795.0793
Zero-point vibrational energy (Hartree): 0.074445
Internal energy at 0 K (Hartree): -430.77997
Internal energy at 298.15 K (Hartree): -430.773844
Enthalpy at 298.15 K (Hartree): -430.7729
Free energy at 298.15 K (Hartree): -430.810663
Heat capacity at 298.15 K (cal/mol K): 22.298
Atomization energy at 0 K (kcal/mol): -1165.970707846
Atomization energy at 298.15 K (kcal/mol): -1171.902550423
Atomization enthalpy at 298.15 K (kcal/mol): -1177.82811791
Atomization free energy at 298.15 K (kcal/mol): -1090.721083584