Molecule SMILES: CCC12CC1C(C)CO2
Rotational constants A, B, C (GHz): 3.79032, 1.07871, 0.966
Dipole moment mu (Debye): 1.2911
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1350.7606
Zero-point vibrational energy (Hartree): 0.205782
Internal energy at 0 K (Hartree): -388.2941
Internal energy at 298.15 K (Hartree): -388.28478
Enthalpy at 298.15 K (Hartree): -388.283836
Free energy at 298.15 K (Hartree): -388.327894
Heat capacity at 298.15 K (cal/mol K): 36.002
Atomization energy at 0 K (kcal/mol): -2165.8617462071
Atomization energy at 298.15 K (kcal/mol): -2180.4550955111
Atomization enthalpy at 298.15 K (kcal/mol): -2193.495987549
Atomization free energy at 298.15 K (kcal/mol): -2011.0709636321