Molecule SMILES: C1OC2CC3NC3C12
Rotational constants A, B, C (GHz): 3.68811, 2.33623, 1.89696
Dipole moment mu (Debye): 3.0956
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 754.8225
Zero-point vibrational energy (Hartree): 0.145494
Internal energy at 0 K (Hartree): -363.824827
Internal energy at 298.15 K (Hartree): -363.818793
Enthalpy at 298.15 K (Hartree): -363.817849
Free energy at 298.15 K (Hartree): -363.854829
Heat capacity at 298.15 K (cal/mol K): 24.533
Atomization energy at 0 K (kcal/mol): -1627.3178346821
Atomization energy at 298.15 K (kcal/mol): -1638.640607078
Atomization enthalpy at 298.15 K (kcal/mol): -1648.124150595
Atomization free energy at 298.15 K (kcal/mol): -1512.393953895