Molecule SMILES: O=C1C=C2NC3CN1C23
Rotational constants A, B, C (GHz): 3.68697, 1.78872, 1.45175
Dipole moment mu (Debye): 4.7856
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 868.66
Zero-point vibrational energy (Hartree): 0.114303
Internal energy at 0 K (Hartree): -416.724349
Internal energy at 298.15 K (Hartree): -416.71808
Enthalpy at 298.15 K (Hartree): -416.717136
Free energy at 298.15 K (Hartree): -416.754845
Heat capacity at 298.15 K (cal/mol K): 25.65
Atomization energy at 0 K (kcal/mol): -1512.1573830021
Atomization energy at 298.15 K (kcal/mol): -1521.555585295
Atomization enthalpy at 298.15 K (kcal/mol): -1529.852509293
Atomization free energy at 298.15 K (kcal/mol): -1408.164708995