Molecule SMILES: OCC1CC2NC12CO
Rotational constants A, B, C (GHz): 2.02256, 1.71296, 1.10364
Dipole moment mu (Debye): 2.0186
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1146.5063
Zero-point vibrational energy (Hartree): 0.171555
Internal energy at 0 K (Hartree): -440.231694
Internal energy at 298.15 K (Hartree): -440.222842
Enthalpy at 298.15 K (Hartree): -440.221898
Free energy at 298.15 K (Hartree): -440.26506
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1841.76401536
Atomization energy at 298.15 K (kcal/mol): -1853.984125626
Atomization enthalpy at 298.15 K (kcal/mol): -1865.246029649
Atomization free energy at 298.15 K (kcal/mol): -1706.196971