Molecule SMILES: OC1CNCC(=O)C1
Rotational constants A, B, C (GHz): 3.22414, 1.74906, 1.22008
Dipole moment mu (Debye): 2.9537
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 966.0194
Zero-point vibrational energy (Hartree): 0.143446
Internal energy at 0 K (Hartree): -401.013582
Internal energy at 298.15 K (Hartree): -401.00596
Enthalpy at 298.15 K (Hartree): -401.005016
Free energy at 298.15 K (Hartree): -401.045533
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1609.087443214
Atomization energy at 298.15 K (kcal/mol): -1619.4131038091
Atomization enthalpy at 298.15 K (kcal/mol): -1628.896647326
Atomization free energy at 298.15 K (kcal/mol): -1495.130553796