Molecule SMILES: CC(C)C(CO)C(N)=O
Rotational constants A, B, C (GHz): 1.98274, 1.19398, 1.03375
Dipole moment mu (Debye): 2.222
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1329.6447
Zero-point vibrational energy (Hartree): 0.191946
Internal energy at 0 K (Hartree): -441.520611
Internal energy at 298.15 K (Hartree): -441.509253
Enthalpy at 298.15 K (Hartree): -441.508309
Free energy at 298.15 K (Hartree): -441.557447
Heat capacity at 298.15 K (cal/mol K): 40.61
Atomization energy at 0 K (kcal/mol): -2022.7194131991
Atomization energy at 298.15 K (kcal/mol): -2035.144091399
Atomization enthalpy at 298.15 K (kcal/mol): -2047.591987432
Atomization free energy at 298.15 K (kcal/mol): -1875.9588632971