Molecule SMILES: CC(C)CNC(=O)CO
Rotational constants A, B, C (GHz): 3.75002, 0.70389, 0.65705
Dipole moment mu (Debye): 4.2008
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1798.3763
Zero-point vibrational energy (Hartree): 0.192215
Internal energy at 0 K (Hartree): -441.525842
Internal energy at 298.15 K (Hartree): -441.514825
Enthalpy at 298.15 K (Hartree): -441.51388
Free energy at 298.15 K (Hartree): -441.563403
Heat capacity at 298.15 K (cal/mol K): 39.068
Atomization energy at 0 K (kcal/mol): -2026.0019127781
Atomization energy at 298.15 K (kcal/mol): -2038.640571547
Atomization enthalpy at 298.15 K (kcal/mol): -2051.087840071
Atomization free energy at 298.15 K (kcal/mol): -1879.696306901