Molecule SMILES: CCC12CC1CO2
Rotational constants A, B, C (GHz): 5.2832, 2.10442, 1.83153
Dipole moment mu (Debye): 1.5483
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 762.1634
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -309.680919
Internal energy at 298.15 K (Hartree): -309.673922
Enthalpy at 298.15 K (Hartree): -309.672978
Free energy at 298.15 K (Hartree): -309.71184
Heat capacity at 298.15 K (cal/mol K): 26.245
Atomization energy at 0 K (kcal/mol): -1589.4664918021
Atomization energy at 298.15 K (kcal/mol): -1600.1849730311
Atomization enthalpy at 298.15 K (kcal/mol): -1609.669144057
Atomization free energy at 298.15 K (kcal/mol): -1477.869036224