Molecule SMILES: CC(C1CC1C)C(C)=O
Rotational constants A, B, C (GHz): 2.56344, 1.05578, 0.90342
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1429.7783
Zero-point vibrational energy (Hartree): 0.202751
Internal energy at 0 K (Hartree): -388.307911
Internal energy at 298.15 K (Hartree): -388.297032
Enthalpy at 298.15 K (Hartree): -388.296088
Free energy at 298.15 K (Hartree): -388.344522
Heat capacity at 298.15 K (cal/mol K): 39.268
Atomization energy at 0 K (kcal/mol): -2174.5282730061
Atomization energy at 298.15 K (kcal/mol): -2188.1433357791
Atomization enthalpy at 298.15 K (kcal/mol): -2201.184227817
Atomization free energy at 298.15 K (kcal/mol): -2021.5051832841