Molecule SMILES: C1CN(C1)CC(=O)CO
Rotational constants A, B, C (GHz): 3.64017, 0.82815, 0.76314
Dipole moment mu (Debye): 3.8283
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1542.7597
Zero-point vibrational energy (Hartree): 0.169645
Internal energy at 0 K (Hartree): -440.267882
Internal energy at 298.15 K (Hartree): -440.258451
Enthalpy at 298.15 K (Hartree): -440.257506
Free energy at 298.15 K (Hartree): -440.303293
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1864.472311052
Atomization energy at 298.15 K (kcal/mol): -1876.329093607
Atomization enthalpy at 298.15 K (kcal/mol): -1887.590370121
Atomization free energy at 298.15 K (kcal/mol): -1730.188522597