Molecule SMILES: OC1CNCC1=O
Rotational constants A, B, C (GHz): 3.8518, 2.93944, 1.77902
Dipole moment mu (Debye): 2.1857
Isotropic polarizability alpha (Bohr^3): 53
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 682.0474
Zero-point vibrational energy (Hartree): 0.114535
Internal energy at 0 K (Hartree): -361.721849
Internal energy at 298.15 K (Hartree): -361.715404
Enthalpy at 298.15 K (Hartree): -361.71446
Free energy at 298.15 K (Hartree): -361.752165
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1330.213030979
Atomization energy at 298.15 K (kcal/mol): -1338.610983926
Atomization enthalpy at 298.15 K (kcal/mol): -1346.316166937
Atomization free energy at 298.15 K (kcal/mol): -1237.728244523