Molecule SMILES: OC1CNCC(O)C1=O
Rotational constants A, B, C (GHz): 2.22837, 1.66624, 1.02668
Dipole moment mu (Debye): 1.7967
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1131.8821
Zero-point vibrational energy (Hartree): 0.148657
Internal energy at 0 K (Hartree): -476.238614
Internal energy at 298.15 K (Hartree): -476.230243
Enthalpy at 298.15 K (Hartree): -476.229299
Free energy at 298.15 K (Hartree): -476.271307
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1709.773144791
Atomization energy at 298.15 K (kcal/mol): -1720.517353889
Atomization enthalpy at 298.15 K (kcal/mol): -1730.5932659021
Atomization free energy at 298.15 K (kcal/mol): -1586.898724974