Molecule SMILES: C1CC11CC2CC1CO2
Rotational constants A, B, C (GHz): 3.12647, 1.50794, 1.42861
Dipole moment mu (Debye): 1.5212
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1025.3024
Zero-point vibrational energy (Hartree): 0.18575
Internal energy at 0 K (Hartree): -387.090307
Internal energy at 298.15 K (Hartree): -387.083147
Enthalpy at 298.15 K (Hartree): -387.082203
Free energy at 298.15 K (Hartree): -387.121584
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -2038.3224244841
Atomization energy at 298.15 K (kcal/mol): -2052.4940877401
Atomization enthalpy at 298.15 K (kcal/mol): -2064.348987768
Atomization free energy at 298.15 K (kcal/mol): -1895.3231635281