Molecule SMILES: N=CN1C(CC1=N)C=O
Rotational constants A, B, C (GHz): 2.28545, 1.55781, 1.04045
Dipole moment mu (Debye): 4.266
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1133.1547
Zero-point vibrational energy (Hartree): 0.123884
Internal energy at 0 K (Hartree): -434.069567
Internal energy at 298.15 K (Hartree): -434.060975
Enthalpy at 298.15 K (Hartree): -434.060031
Free energy at 298.15 K (Hartree): -434.10354
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1579.837993706
Atomization energy at 298.15 K (kcal/mol): -1588.666417827
Atomization enthalpy at 298.15 K (kcal/mol): -1597.55633783
Atomization free energy at 298.15 K (kcal/mol): -1471.033580687