Molecule SMILES: CC(=O)C1CCC=CC1
Rotational constants A, B, C (GHz): 3.22993, 1.07807, 0.92823
Dipole moment mu (Debye): 2.4747
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1337.8236
Zero-point vibrational energy (Hartree): 0.182699
Internal energy at 0 K (Hartree): -387.134172
Internal energy at 298.15 K (Hartree): -387.125002
Enthalpy at 298.15 K (Hartree): -387.124058
Free energy at 298.15 K (Hartree): -387.169067
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -2065.848106769
Atomization energy at 298.15 K (kcal/mol): -2078.758476935
Atomization enthalpy at 298.15 K (kcal/mol): -2090.613376963
Atomization free energy at 298.15 K (kcal/mol): -1925.119173375