Molecule SMILES: O=C1C2C3N=CN1C23
Rotational constants A, B, C (GHz): 4.30057, 2.54356, 2.10254
Dipole moment mu (Debye): 3.0767
Isotropic polarizability alpha (Bohr^3): 57.02
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 640.5525
Zero-point vibrational energy (Hartree): 0.085636
Internal energy at 0 K (Hartree): -377.49107
Internal energy at 298.15 K (Hartree): -377.485775
Enthalpy at 298.15 K (Hartree): -377.484831
Free energy at 298.15 K (Hartree): -377.520343
Heat capacity at 298.15 K (cal/mol K): 20.932
Atomization energy at 0 K (kcal/mol): -1269.963381853
Atomization energy at 298.15 K (kcal/mol): -1277.306492171
Atomization enthalpy at 298.15 K (kcal/mol): -1283.825055663
Atomization free energy at 298.15 K (kcal/mol): -1187.7013445161