Molecule SMILES: CC(O)C1C2CCC12C
Rotational constants A, B, C (GHz): 2.39133, 1.23908, 1.07555
Dipole moment mu (Debye): 1.5281
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1294.2437
Zero-point vibrational energy (Hartree): 0.204491
Internal energy at 0 K (Hartree): -388.267314
Internal energy at 298.15 K (Hartree): -388.257359
Enthalpy at 298.15 K (Hartree): -388.256415
Free energy at 298.15 K (Hartree): -388.302198
Heat capacity at 298.15 K (cal/mol K): 37.791
Atomization energy at 0 K (kcal/mol): -2149.053290133
Atomization energy at 298.15 K (kcal/mol): -2163.248171222
Atomization enthalpy at 298.15 K (kcal/mol): -2176.28906326
Atomization free energy at 298.15 K (kcal/mol): -1994.946492368