Molecule SMILES: CC1C2CCC12CC=O
Rotational constants A, B, C (GHz): 2.81578, 1.06123, 0.94434
Dipole moment mu (Debye): 2.7695
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1343.2859
Zero-point vibrational energy (Hartree): 0.181228
Internal energy at 0 K (Hartree): -387.075644
Internal energy at 298.15 K (Hartree): -387.066323
Enthalpy at 298.15 K (Hartree): -387.065379
Free energy at 298.15 K (Hartree): -387.110509
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2029.1212600171
Atomization energy at 298.15 K (kcal/mol): -2041.9368763241
Atomization enthalpy at 298.15 K (kcal/mol): -2053.791776352
Atomization free energy at 298.15 K (kcal/mol): -1888.3735013531