Molecule SMILES: CC(CO)C1=CON=C1
Rotational constants A, B, C (GHz): 3.8149, 0.94448, 0.81434
Dipole moment mu (Debye): 3.0203
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1385.1571
Zero-point vibrational energy (Hartree): 0.147319
Internal energy at 0 K (Hartree): -439.074621
Internal energy at 298.15 K (Hartree): -439.065693
Enthalpy at 298.15 K (Hartree): -439.064749
Free energy at 298.15 K (Hartree): -439.10918
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1743.5419141171
Atomization energy at 298.15 K (kcal/mol): -1753.937228211
Atomization enthalpy at 298.15 K (kcal/mol): -1764.013140224
Atomization free energy at 298.15 K (kcal/mol): -1622.094449766