Molecule SMILES: OCC1=NCCC2CN12
Rotational constants A, B, C (GHz): 3.12317, 1.32108, 1.0326
Dipole moment mu (Debye): 4.1682
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1178.0815
Zero-point vibrational energy (Hartree): 0.161157
Internal energy at 0 K (Hartree): -419.190527
Internal energy at 298.15 K (Hartree): -419.182496
Enthalpy at 298.15 K (Hartree): -419.181552
Free energy at 298.15 K (Hartree): -419.22308
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1804.003033776
Atomization energy at 298.15 K (kcal/mol): -1815.849776187
Atomization enthalpy at 298.15 K (kcal/mol): -1826.518684205
Atomization free energy at 298.15 K (kcal/mol): -1674.559222238