Molecule SMILES: OCC1(O)CC2NC2C1
Rotational constants A, B, C (GHz): 2.84424, 1.32687, 1.20131
Dipole moment mu (Debye): 1.5871
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1118.5509
Zero-point vibrational energy (Hartree): 0.17205
Internal energy at 0 K (Hartree): -440.266666
Internal energy at 298.15 K (Hartree): -440.258179
Enthalpy at 298.15 K (Hartree): -440.257235
Free energy at 298.15 K (Hartree): -440.299297
Heat capacity at 298.15 K (cal/mol K): 33.74
Atomization energy at 0 K (kcal/mol): -1863.7092601081
Atomization energy at 298.15 K (kcal/mol): -1876.158411159
Atomization enthalpy at 298.15 K (kcal/mol): -1887.420315182
Atomization free energy at 298.15 K (kcal/mol): -1727.6809966331