Molecule SMILES: CC1CC(C)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.74312, 1.28826, 0.92689
Dipole moment mu (Debye): 3.5541
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1304.1374
Zero-point vibrational energy (Hartree): 0.182744
Internal energy at 0 K (Hartree): -387.142338
Internal energy at 298.15 K (Hartree): -387.133292
Enthalpy at 298.15 K (Hartree): -387.132348
Free energy at 298.15 K (Hartree): -387.17595
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -2070.9723452631
Atomization energy at 298.15 K (kcal/mol): -2083.9605265451
Atomization enthalpy at 298.15 K (kcal/mol): -2095.815426573
Atomization free energy at 298.15 K (kcal/mol): -1929.4383178221