Molecule SMILES: CC(C)(C)CN(C)C=O
Rotational constants A, B, C (GHz): 2.74223, 0.96243, 0.86823
Dipole moment mu (Debye): 3.8259
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1486.2836
Zero-point vibrational energy (Hartree): 0.214748
Internal energy at 0 K (Hartree): -405.585171
Internal energy at 298.15 K (Hartree): -405.573907
Enthalpy at 298.15 K (Hartree): -405.572963
Free energy at 298.15 K (Hartree): -405.621851
Heat capacity at 298.15 K (cal/mol K): 41.008
Atomization energy at 0 K (kcal/mol): -2199.564627088
Atomization energy at 298.15 K (kcal/mol): -2213.8260241311
Atomization enthalpy at 298.15 K (kcal/mol): -2227.459912174
Atomization free energy at 298.15 K (kcal/mol): -2039.591247682