Molecule SMILES: CC12CC3CC1C3CO2
Rotational constants A, B, C (GHz): 2.46927, 2.09055, 1.579
Dipole moment mu (Debye): 1.4558
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 951.4309
Zero-point vibrational energy (Hartree): 0.185561
Internal energy at 0 K (Hartree): -387.092834
Internal energy at 298.15 K (Hartree): -387.085792
Enthalpy at 298.15 K (Hartree): -387.084848
Free energy at 298.15 K (Hartree): -387.123667
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -2039.908139727
Atomization energy at 298.15 K (kcal/mol): -2054.1538490451
Atomization enthalpy at 298.15 K (kcal/mol): -2066.008749073
Atomization free energy at 298.15 K (kcal/mol): -1896.6302647751