Molecule SMILES: O=C1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 4.22711, 2.49183, 2.05682
Dipole moment mu (Debye): 2.7874
Isotropic polarizability alpha (Bohr^3): 57.09
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 650.3467
Zero-point vibrational energy (Hartree): 0.08542
Internal energy at 0 K (Hartree): -377.482064
Internal energy at 298.15 K (Hartree): -377.476754
Enthalpy at 298.15 K (Hartree): -377.47581
Free energy at 298.15 K (Hartree): -377.511355
Heat capacity at 298.15 K (cal/mol K): 20.984
Atomization energy at 0 K (kcal/mol): -1264.312035799
Atomization energy at 298.15 K (kcal/mol): -1271.645733482
Atomization enthalpy at 298.15 K (kcal/mol): -1278.164296974
Atomization free energy at 298.15 K (kcal/mol): -1182.0612936241