Molecule SMILES: N=C1NC=CN1C=O
Rotational constants A, B, C (GHz): 3.68325, 2.03472, 1.31067
Dipole moment mu (Debye): 5.1969
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 853.0018
Zero-point vibrational energy (Hartree): 0.096856
Internal energy at 0 K (Hartree): -394.82777
Internal energy at 298.15 K (Hartree): -394.820749
Enthalpy at 298.15 K (Hartree): -394.819805
Free energy at 298.15 K (Hartree): -394.859102
Heat capacity at 298.15 K (cal/mol K): 25.6
Atomization energy at 0 K (kcal/mol): -1332.298870895
Atomization energy at 298.15 K (kcal/mol): -1339.446825914
Atomization enthalpy at 298.15 K (kcal/mol): -1346.558385411
Atomization free energy at 298.15 K (kcal/mol): -1244.335286784