Molecule SMILES: CC(=O)NC(C)(C)CO
Rotational constants A, B, C (GHz): 3.16795, 0.92931, 0.85976
Dipole moment mu (Debye): 4.6753
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1459.0036
Zero-point vibrational energy (Hartree): 0.190322
Internal energy at 0 K (Hartree): -441.522369
Internal energy at 298.15 K (Hartree): -441.510659
Enthalpy at 298.15 K (Hartree): -441.509714
Free energy at 298.15 K (Hartree): -441.560787
Heat capacity at 298.15 K (cal/mol K): 41.219
Atomization energy at 0 K (kcal/mol): -2023.8225740211
Atomization energy at 298.15 K (kcal/mol): -2036.026369053
Atomization enthalpy at 298.15 K (kcal/mol): -2048.473637577
Atomization free energy at 298.15 K (kcal/mol): -1878.0547433571