Molecule SMILES: OCCC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.33539, 0.70446, 0.6433
Dipole moment mu (Debye): 4.5303
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1689.4769
Zero-point vibrational energy (Hartree): 0.17196
Internal energy at 0 K (Hartree): -440.329185
Internal energy at 298.15 K (Hartree): -440.319863
Enthalpy at 298.15 K (Hartree): -440.318919
Free energy at 298.15 K (Hartree): -440.36399
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1902.940495279
Atomization energy at 298.15 K (kcal/mol): -1914.8656763151
Atomization enthalpy at 298.15 K (kcal/mol): -1926.127580338
Atomization free energy at 298.15 K (kcal/mol): -1768.27643637