Molecule SMILES: CC(=NC)NC(=N)C=O
Rotational constants A, B, C (GHz): 2.56809, 1.14904, 0.8351
Dipole moment mu (Debye): 4.8797
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1378.8516
Zero-point vibrational energy (Hartree): 0.145326
Internal energy at 0 K (Hartree): -435.283831
Internal energy at 298.15 K (Hartree): -435.273463
Enthalpy at 298.15 K (Hartree): -435.272519
Free energy at 298.15 K (Hartree): -435.321742
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1713.947962168
Atomization energy at 298.15 K (kcal/mol): -1723.439035793
Atomization enthalpy at 298.15 K (kcal/mol): -1733.514947806
Atomization free energy at 298.15 K (kcal/mol): -1594.243717819