Molecule SMILES: CC1(CC2CC1C2)C=O
Rotational constants A, B, C (GHz): 2.55124, 1.6238, 1.32967
Dipole moment mu (Debye): 2.5106
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1058.5239
Zero-point vibrational energy (Hartree): 0.183605
Internal energy at 0 K (Hartree): -387.095452
Internal energy at 298.15 K (Hartree): -387.08734
Enthalpy at 298.15 K (Hartree): -387.086396
Free energy at 298.15 K (Hartree): -387.127928
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -2041.5509582891
Atomization energy at 298.15 K (kcal/mol): -2055.1252329771
Atomization enthalpy at 298.15 K (kcal/mol): -2066.980133005
Atomization free energy at 298.15 K (kcal/mol): -1899.3040806241