Molecule SMILES: OCCC1CNC1=O
Rotational constants A, B, C (GHz): 3.97023, 1.19738, 0.98148
Dipole moment mu (Debye): 3.745
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1162.7856
Zero-point vibrational energy (Hartree): 0.142211
Internal energy at 0 K (Hartree): -401.014699
Internal energy at 298.15 K (Hartree): -401.006169
Enthalpy at 298.15 K (Hartree): -401.005225
Free energy at 298.15 K (Hartree): -401.048378
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1609.7883707671
Atomization energy at 298.15 K (kcal/mol): -1619.54425319
Atomization enthalpy at 298.15 K (kcal/mol): -1629.027796707
Atomization free energy at 298.15 K (kcal/mol): -1496.915816901