Molecule SMILES: CC(CC1CC1C)C=O
Rotational constants A, B, C (GHz): 3.16066, 0.77422, 0.67756
Dipole moment mu (Debye): 2.8832
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1723.3741
Zero-point vibrational energy (Hartree): 0.203249
Internal energy at 0 K (Hartree): -388.294309
Internal energy at 298.15 K (Hartree): -388.283593
Enthalpy at 298.15 K (Hartree): -388.282648
Free energy at 298.15 K (Hartree): -388.331297
Heat capacity at 298.15 K (cal/mol K): 38.373
Atomization energy at 0 K (kcal/mol): -2165.9928955881
Atomization energy at 298.15 K (kcal/mol): -2179.7102423281
Atomization enthalpy at 298.15 K (kcal/mol): -2192.750506857
Atomization free energy at 298.15 K (kcal/mol): -2013.2063767591