Molecule SMILES: OC1CC1N1CC(O)C1
Rotational constants A, B, C (GHz): 3.66195, 0.99765, 0.88191
Dipole moment mu (Debye): 2.8292
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1348.387
Zero-point vibrational energy (Hartree): 0.17018
Internal energy at 0 K (Hartree): -440.220114
Internal energy at 298.15 K (Hartree): -440.211092
Enthalpy at 298.15 K (Hartree): -440.210148
Free energy at 298.15 K (Hartree): -440.254139
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1834.4974611401
Atomization energy at 298.15 K (kcal/mol): -1846.610894876
Atomization enthalpy at 298.15 K (kcal/mol): -1857.872798899
Atomization free energy at 298.15 K (kcal/mol): -1699.3439452111