Molecule SMILES: CC1(CC11CCO1)C=O
Rotational constants A, B, C (GHz): 2.86328, 1.23117, 1.09196
Dipole moment mu (Debye): 3.9827
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1189.8301
Zero-point vibrational energy (Hartree): 0.157029
Internal energy at 0 K (Hartree): -423.007251
Internal energy at 298.15 K (Hartree): -422.998115
Enthalpy at 298.15 K (Hartree): -422.99717
Free energy at 298.15 K (Hartree): -423.041362
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1849.8708041311
Atomization energy at 298.15 K (kcal/mol): -1861.0247766061
Atomization enthalpy at 298.15 K (kcal/mol): -1871.693057115
Atomization free energy at 298.15 K (kcal/mol): -1721.7648417811