Molecule SMILES: CC1(C)CC1(C)CC=O
Rotational constants A, B, C (GHz): 3.03654, 0.96213, 0.84856
Dipole moment mu (Debye): 2.9313
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1464.1138
Zero-point vibrational energy (Hartree): 0.20181
Internal energy at 0 K (Hartree): -388.297883
Internal energy at 298.15 K (Hartree): -388.286966
Enthalpy at 298.15 K (Hartree): -388.286021
Free energy at 298.15 K (Hartree): -388.333951
Heat capacity at 298.15 K (cal/mol K): 39.869
Atomization energy at 0 K (kcal/mol): -2168.2356127541
Atomization energy at 298.15 K (kcal/mol): -2181.8268301851
Atomization enthalpy at 298.15 K (kcal/mol): -2194.867094714
Atomization free energy at 298.15 K (kcal/mol): -2014.8717856451