Molecule SMILES: CC1=CCC(C1)C=O
Rotational constants A, B, C (GHz): 5.1591, 1.17938, 1.00889
Dipole moment mu (Debye): 3.0313
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1159.3606
Zero-point vibrational energy (Hartree): 0.153215
Internal energy at 0 K (Hartree): -347.836752
Internal energy at 298.15 K (Hartree): -347.828585
Enthalpy at 298.15 K (Hartree): -347.827641
Free energy at 298.15 K (Hartree): -347.869922
Heat capacity at 298.15 K (cal/mol K): 29.63
Atomization energy at 0 K (kcal/mol): -1783.405050851
Atomization energy at 298.15 K (kcal/mol): -1794.278526803
Atomization enthalpy at 298.15 K (kcal/mol): -1804.355066325
Atomization free energy at 298.15 K (kcal/mol): -1664.091744609