Molecule SMILES: CC1CCC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.17113, 1.6372, 1.10576
Dipole moment mu (Debye): 3.1342
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1187.2367
Zero-point vibrational energy (Hartree): 0.182961
Internal energy at 0 K (Hartree): -387.145292
Internal energy at 298.15 K (Hartree): -387.13616
Enthalpy at 298.15 K (Hartree): -387.135216
Free energy at 298.15 K (Hartree): -387.178943
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -2072.826006849
Atomization energy at 298.15 K (kcal/mol): -2085.7602223571
Atomization enthalpy at 298.15 K (kcal/mol): -2097.615122385
Atomization free energy at 298.15 K (kcal/mol): -1931.3164522591