Molecule SMILES: CC1C2CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.27261, 1.25435, 1.16694
Dipole moment mu (Debye): 2.8971
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1159.4582
Zero-point vibrational energy (Hartree): 0.183905
Internal energy at 0 K (Hartree): -387.118617
Internal energy at 298.15 K (Hartree): -387.110555
Enthalpy at 298.15 K (Hartree): -387.109611
Free energy at 298.15 K (Hartree): -387.151251
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -2056.087204274
Atomization energy at 298.15 K (kcal/mol): -2069.6928544121
Atomization enthalpy at 298.15 K (kcal/mol): -2081.54775444
Atomization free energy at 298.15 K (kcal/mol): -1913.9394730311