Molecule SMILES: CC12NCCC1OC2=N
Rotational constants A, B, C (GHz): 2.35295, 1.71537, 1.45536
Dipole moment mu (Debye): 3.4999
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1012.9212
Zero-point vibrational energy (Hartree): 0.16124
Internal energy at 0 K (Hartree): -419.216804
Internal energy at 298.15 K (Hartree): -419.208841
Enthalpy at 298.15 K (Hartree): -419.207897
Free energy at 298.15 K (Hartree): -419.249005
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1820.4920877691
Atomization energy at 298.15 K (kcal/mol): -1832.3815007921
Atomization enthalpy at 298.15 K (kcal/mol): -1843.05040881
Atomization free energy at 298.15 K (kcal/mol): -1690.827393063