Molecule SMILES: CC(C)(CC(=O)N)CO
Rotational constants A, B, C (GHz): 3.14234, 0.92343, 0.85871
Dipole moment mu (Debye): 4.0715
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1437.0526
Zero-point vibrational energy (Hartree): 0.191337
Internal energy at 0 K (Hartree): -441.52254
Internal energy at 298.15 K (Hartree): -441.511218
Enthalpy at 298.15 K (Hartree): -441.510274
Free energy at 298.15 K (Hartree): -441.559391
Heat capacity at 298.15 K (cal/mol K): 40.981
Atomization energy at 0 K (kcal/mol): -2023.9298780601
Atomization energy at 298.15 K (kcal/mol): -2036.377146584
Atomization enthalpy at 298.15 K (kcal/mol): -2048.825042617
Atomization free energy at 298.15 K (kcal/mol): -1877.1787407931