Molecule SMILES: CC(=O)C1CCC=C1C
Rotational constants A, B, C (GHz): 2.40378, 1.36592, 1.02917
Dipole moment mu (Debye): 2.5636
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1254.8924
Zero-point vibrational energy (Hartree): 0.1815
Internal energy at 0 K (Hartree): -387.135371
Internal energy at 298.15 K (Hartree): -387.1258
Enthalpy at 298.15 K (Hartree): -387.124856
Free energy at 298.15 K (Hartree): -387.170206
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -2066.6004900601
Atomization energy at 298.15 K (kcal/mol): -2079.2592291171
Atomization enthalpy at 298.15 K (kcal/mol): -2091.114129145
Atomization free energy at 298.15 K (kcal/mol): -1925.833906126