Molecule SMILES: CC(C)(CN(C)C=O)O
Rotational constants A, B, C (GHz): 2.77372, 1.00926, 0.90597
Dipole moment mu (Debye): 4.8868
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1409.1432
Zero-point vibrational energy (Hartree): 0.190922
Internal energy at 0 K (Hartree): -441.514983
Internal energy at 298.15 K (Hartree): -441.503891
Enthalpy at 298.15 K (Hartree): -441.502947
Free energy at 298.15 K (Hartree): -441.551036
Heat capacity at 298.15 K (cal/mol K): 40.112
Atomization energy at 0 K (kcal/mol): -2019.187792547
Atomization energy at 298.15 K (kcal/mol): -2031.7793881411
Atomization enthalpy at 298.15 K (kcal/mol): -2044.227284174
Atomization free energy at 298.15 K (kcal/mol): -1871.935903098