Molecule SMILES: CC(O)C1=C(C)C=CN1
Rotational constants A, B, C (GHz): 2.40579, 1.47376, 0.94755
Dipole moment mu (Debye): 0.9454
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1251.867
Zero-point vibrational energy (Hartree): 0.171275
Internal energy at 0 K (Hartree): -403.191341
Internal energy at 298.15 K (Hartree): -403.182003
Enthalpy at 298.15 K (Hartree): -403.181059
Free energy at 298.15 K (Hartree): -403.225589
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1953.1179974461
Atomization energy at 298.15 K (kcal/mol): -1965.033765847
Atomization enthalpy at 298.15 K (kcal/mol): -1976.29566987
Atomization free energy at 298.15 K (kcal/mol): -1818.360439696