Molecule SMILES: CC1CC(C)(C1)C=O
Rotational constants A, B, C (GHz): 4.18499, 1.26807, 1.16822
Dipole moment mu (Debye): 2.8647
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1115.5915
Zero-point vibrational energy (Hartree): 0.174985
Internal energy at 0 K (Hartree): -349.016177
Internal energy at 298.15 K (Hartree): -349.007211
Enthalpy at 298.15 K (Hartree): -349.006267
Free energy at 298.15 K (Hartree): -349.049661
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1895.6532332621
Atomization energy at 298.15 K (kcal/mol): -1907.8024350111
Atomization enthalpy at 298.15 K (kcal/mol): -1919.064966543
Atomization free energy at 298.15 K (kcal/mol): -1763.1660030741