Molecule SMILES: CNC(=N)C=O
Rotational constants A, B, C (GHz): 9.85085, 2.21586, 1.83111
Dipole moment mu (Debye): 3.7361
Isotropic polarizability alpha (Bohr^3): 49.61
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 643.2539
Zero-point vibrational energy (Hartree): 0.095538
Internal energy at 0 K (Hartree): -302.558547
Internal energy at 298.15 K (Hartree): -302.551612
Enthalpy at 298.15 K (Hartree): -302.550668
Free energy at 298.15 K (Hartree): -302.589229
Heat capacity at 298.15 K (cal/mol K): 22.92
Atomization energy at 0 K (kcal/mol): -1119.659288628
Atomization energy at 298.15 K (kcal/mol): -1125.972029168
Atomization enthalpy at 298.15 K (kcal/mol): -1132.491847678
Atomization free energy at 298.15 K (kcal/mol): -1043.16468651