Molecule SMILES: OCC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.60374, 1.62883, 1.32321
Dipole moment mu (Debye): 3.3155
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 919.898
Zero-point vibrational energy (Hartree): 0.132003
Internal energy at 0 K (Hartree): -379.901673
Internal energy at 298.15 K (Hartree): -379.894587
Enthalpy at 298.15 K (Hartree): -379.893642
Free energy at 298.15 K (Hartree): -379.933032
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1526.935219952
Atomization energy at 298.15 K (kcal/mol): -1536.708672627
Atomization enthalpy at 298.15 K (kcal/mol): -1545.59859263
Atomization free energy at 298.15 K (kcal/mol): -1419.2402428451