Molecule SMILES: CC12NC1C1NC2C1O
Rotational constants A, B, C (GHz): 2.37849, 2.01105, 1.48193
Dipole moment mu (Debye): 3.0823
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 955.1826
Zero-point vibrational energy (Hartree): 0.160798
Internal energy at 0 K (Hartree): -419.127569
Internal energy at 298.15 K (Hartree): -419.119865
Enthalpy at 298.15 K (Hartree): -419.11892
Free energy at 298.15 K (Hartree): -419.159157
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1764.496322154
Atomization energy at 298.15 K (kcal/mol): -1776.548260008
Atomization enthalpy at 298.15 K (kcal/mol): -1787.216540517
Atomization free energy at 298.15 K (kcal/mol): -1634.446964431