Molecule SMILES: OCC1C(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.64582, 1.34546, 0.99049
Dipole moment mu (Debye): 4.4047
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1197.95
Zero-point vibrational energy (Hartree): 0.147281
Internal energy at 0 K (Hartree): -439.083208
Internal energy at 298.15 K (Hartree): -439.074528
Enthalpy at 298.15 K (Hartree): -439.073583
Free energy at 298.15 K (Hartree): -439.116645
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1748.9303339001
Atomization energy at 298.15 K (kcal/mol): -1759.481270226
Atomization enthalpy at 298.15 K (kcal/mol): -1769.55655473
Atomization free energy at 298.15 K (kcal/mol): -1626.778804451