Molecule SMILES: C1N2CCN=C3OCC123
Rotational constants A, B, C (GHz): 2.78312, 1.97156, 1.35127
Dipole moment mu (Debye): 3.0739
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 944.2168
Zero-point vibrational energy (Hartree): 0.138813
Internal energy at 0 K (Hartree): -417.967026
Internal energy at 298.15 K (Hartree): -417.960263
Enthalpy at 298.15 K (Hartree): -417.959318
Free energy at 298.15 K (Hartree): -417.997861
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1664.096764681
Atomization energy at 298.15 K (kcal/mol): -1674.962083016
Atomization enthalpy at 298.15 K (kcal/mol): -1684.444371515
Atomization free energy at 298.15 K (kcal/mol): -1546.945854453