Molecule SMILES: OCC1CNC(CO)=N1
Rotational constants A, B, C (GHz): 2.479, 1.18471, 0.8609
Dipole moment mu (Debye): 4.3657
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1341.3076
Zero-point vibrational energy (Hartree): 0.160229
Internal energy at 0 K (Hartree): -456.350245
Internal energy at 298.15 K (Hartree): -456.340994
Enthalpy at 298.15 K (Hartree): -456.34005
Free energy at 298.15 K (Hartree): -456.384839
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1767.551663475
Atomization energy at 298.15 K (kcal/mol): -1778.632217397
Atomization enthalpy at 298.15 K (kcal/mol): -1789.301125415
Atomization free energy at 298.15 K (kcal/mol): -1639.132574134