Molecule SMILES: CC(C(N)=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.4259, 1.29045, 1.11692
Dipole moment mu (Debye): 3.3753
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1197.4658
Zero-point vibrational energy (Hartree): 0.1685
Internal energy at 0 K (Hartree): -440.306732
Internal energy at 298.15 K (Hartree): -440.296364
Enthalpy at 298.15 K (Hartree): -440.29542
Free energy at 298.15 K (Hartree): -440.342933
Heat capacity at 298.15 K (cal/mol K): 37.399
Atomization energy at 0 K (kcal/mol): -1888.8510357021
Atomization energy at 298.15 K (kcal/mol): -1900.119842324
Atomization enthalpy at 298.15 K (kcal/mol): -1911.381746347
Atomization free energy at 298.15 K (kcal/mol): -1755.062979357