Molecule SMILES: CC1C2CC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.48322, 1.55646, 1.2196
Dipole moment mu (Debye): 3.103
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1117.6699
Zero-point vibrational energy (Hartree): 0.184418
Internal energy at 0 K (Hartree): -387.117853
Internal energy at 298.15 K (Hartree): -387.109729
Enthalpy at 298.15 K (Hartree): -387.108784
Free energy at 298.15 K (Hartree): -387.150398
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -2055.6077873981
Atomization energy at 298.15 K (kcal/mol): -2069.1745319781
Atomization enthalpy at 298.15 K (kcal/mol): -2081.028804497
Atomization free energy at 298.15 K (kcal/mol): -1913.4042078541