Molecule SMILES: CC1CCC(C=O)=CC1
Rotational constants A, B, C (GHz): 4.17056, 0.93452, 0.79131
Dipole moment mu (Debye): 3.5226
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1462.9462
Zero-point vibrational energy (Hartree): 0.183129
Internal energy at 0 K (Hartree): -387.138325
Internal energy at 298.15 K (Hartree): -387.129478
Enthalpy at 298.15 K (Hartree): -387.128534
Free energy at 298.15 K (Hartree): -387.17182
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -2068.4541516461
Atomization energy at 298.15 K (kcal/mol): -2081.5672072191
Atomization enthalpy at 298.15 K (kcal/mol): -2093.422107247
Atomization free energy at 298.15 K (kcal/mol): -1926.8467056521