Molecule SMILES: CC(=O)C1CC=CCO1
Rotational constants A, B, C (GHz): 3.28868, 1.21437, 0.93073
Dipole moment mu (Debye): 2.5332
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1256.0952
Zero-point vibrational energy (Hartree): 0.158192
Internal energy at 0 K (Hartree): -423.052227
Internal energy at 298.15 K (Hartree): -423.04333
Enthalpy at 298.15 K (Hartree): -423.042386
Free energy at 298.15 K (Hartree): -423.087563
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1878.0936489151
Atomization energy at 298.15 K (kcal/mol): -1889.3975960411
Atomization enthalpy at 298.15 K (kcal/mol): -1900.066504059
Atomization free energy at 298.15 K (kcal/mol): -1750.75638509