Molecule SMILES: C1COCC=CC1=O
Rotational constants A, B, C (GHz): 3.50493, 1.8808, 1.28746
Dipole moment mu (Debye): 2.9974
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 917.1144
Zero-point vibrational energy (Hartree): 0.13167
Internal energy at 0 K (Hartree): -383.757548
Internal energy at 298.15 K (Hartree): -383.750478
Enthalpy at 298.15 K (Hartree): -383.749533
Free energy at 298.15 K (Hartree): -383.789211
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1597.370595166
Atomization energy at 298.15 K (kcal/mol): -1607.154715494
Atomization enthalpy at 298.15 K (kcal/mol): -1616.044635497
Atomization free energy at 298.15 K (kcal/mol): -1490.2265709611