Molecule SMILES: C1C(=O)CN1CCO
Rotational constants A, B, C (GHz): 5.26228, 1.13575, 0.97408
Dipole moment mu (Debye): 3.7854
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1159.0304
Zero-point vibrational energy (Hartree): 0.140481
Internal energy at 0 K (Hartree): -400.977073
Internal energy at 298.15 K (Hartree): -400.968709
Enthalpy at 298.15 K (Hartree): -400.967765
Free energy at 298.15 K (Hartree): -401.010389
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1586.1777171331
Atomization energy at 298.15 K (kcal/mol): -1596.03776605
Atomization enthalpy at 298.15 K (kcal/mol): -1605.521309567
Atomization free energy at 298.15 K (kcal/mol): -1473.0773775