Molecule SMILES: CC1=CCC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.217, 1.62796, 1.19331
Dipole moment mu (Debye): 2.6322
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1144.9487
Zero-point vibrational energy (Hartree): 0.180401
Internal energy at 0 K (Hartree): -387.140656
Internal energy at 298.15 K (Hartree): -387.130913
Enthalpy at 298.15 K (Hartree): -387.129969
Free energy at 298.15 K (Hartree): -387.174962
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -2069.916875125
Atomization energy at 298.15 K (kcal/mol): -2082.4676826341
Atomization enthalpy at 298.15 K (kcal/mol): -2094.322582662
Atomization free energy at 298.15 K (kcal/mol): -1928.8183389301