Molecule SMILES: CC(C)(CCO)C(=O)N
Rotational constants A, B, C (GHz): 2.45282, 0.93636, 0.88879
Dipole moment mu (Debye): 3.8892
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1461.1393
Zero-point vibrational energy (Hartree): 0.191399
Internal energy at 0 K (Hartree): -441.518005
Internal energy at 298.15 K (Hartree): -441.50654
Enthalpy at 298.15 K (Hartree): -441.505596
Free energy at 298.15 K (Hartree): -441.555463
Heat capacity at 298.15 K (cal/mol K): 41.075
Atomization energy at 0 K (kcal/mol): -2021.0841247451
Atomization energy at 298.15 K (kcal/mol): -2033.441659482
Atomization enthalpy at 298.15 K (kcal/mol): -2045.8895555151
Atomization free energy at 298.15 K (kcal/mol): -1874.713885441