Molecule SMILES: O=CNC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.67679, 1.05296, 0.98767
Dipole moment mu (Debye): 3.3777
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1199.5705
Zero-point vibrational energy (Hartree): 0.137504
Internal energy at 0 K (Hartree): -417.95456
Internal energy at 298.15 K (Hartree): -417.947122
Enthalpy at 298.15 K (Hartree): -417.946178
Free energy at 298.15 K (Hartree): -417.987594
Heat capacity at 298.15 K (cal/mol K): 28.206
Atomization energy at 0 K (kcal/mol): -1656.2742374871
Atomization energy at 298.15 K (kcal/mol): -1666.7159872471
Atomization enthalpy at 298.15 K (kcal/mol): -1676.198903255
Atomization free energy at 298.15 K (kcal/mol): -1540.50321955