Molecule SMILES: N=COC1CC2NC2C1
Rotational constants A, B, C (GHz): 5.11941, 0.85513, 0.80195
Dipole moment mu (Debye): 4.874
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1441.0288
Zero-point vibrational energy (Hartree): 0.160867
Internal energy at 0 K (Hartree): -419.185683
Internal energy at 298.15 K (Hartree): -419.177385
Enthalpy at 298.15 K (Hartree): -419.176441
Free energy at 298.15 K (Hartree): -419.220112
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1800.96338018
Atomization energy at 298.15 K (kcal/mol): -1812.642577688
Atomization enthalpy at 298.15 K (kcal/mol): -1823.311485706
Atomization free energy at 298.15 K (kcal/mol): -1672.696775526