Molecule SMILES: CC(O)CN1C=CC=C1
Rotational constants A, B, C (GHz): 4.15121, 0.95147, 0.81991
Dipole moment mu (Debye): 3.2676
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1430.3661
Zero-point vibrational energy (Hartree): 0.171361
Internal energy at 0 K (Hartree): -403.180957
Internal energy at 298.15 K (Hartree): -403.171843
Enthalpy at 298.15 K (Hartree): -403.170899
Free energy at 298.15 K (Hartree): -403.215899
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1946.60194399
Atomization energy at 298.15 K (kcal/mol): -1958.658274407
Atomization enthalpy at 298.15 K (kcal/mol): -1969.92017843
Atomization free energy at 298.15 K (kcal/mol): -1812.279877486