Molecule SMILES: CC(C)C1CC1CC=O
Rotational constants A, B, C (GHz): 2.26584, 1.09308, 0.80797
Dipole moment mu (Debye): 2.5351
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1491.5184
Zero-point vibrational energy (Hartree): 0.203233
Internal energy at 0 K (Hartree): -388.295781
Internal energy at 298.15 K (Hartree): -388.28525
Enthalpy at 298.15 K (Hartree): -388.284306
Free energy at 298.15 K (Hartree): -388.332178
Heat capacity at 298.15 K (cal/mol K): 38.285
Atomization energy at 0 K (kcal/mol): -2166.916588836
Atomization energy at 298.15 K (kcal/mol): -2180.7500247411
Atomization enthalpy at 298.15 K (kcal/mol): -2193.790916779
Atomization free energy at 298.15 K (kcal/mol): -2013.7592121881