Molecule SMILES: CN1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.86503, 2.02831, 1.5789
Dipole moment mu (Debye): 1.035
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 869.0119
Zero-point vibrational energy (Hartree): 0.141936
Internal energy at 0 K (Hartree): -401.000635
Internal energy at 298.15 K (Hartree): -400.992685
Enthalpy at 298.15 K (Hartree): -400.991741
Free energy at 298.15 K (Hartree): -401.033397
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1600.963084191
Atomization energy at 298.15 K (kcal/mol): -1611.082921834
Atomization enthalpy at 298.15 K (kcal/mol): -1620.566465351
Atomization free energy at 298.15 K (kcal/mol): -1487.515104572