Molecule SMILES: CC12CC1C1CC1CO2
Rotational constants A, B, C (GHz): 3.08365, 1.52617, 1.2586
Dipole moment mu (Debye): 1.0379
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1081.7387
Zero-point vibrational energy (Hartree): 0.18424
Internal energy at 0 K (Hartree): -387.066839
Internal energy at 298.15 K (Hartree): -387.059056
Enthalpy at 298.15 K (Hartree): -387.058112
Free energy at 298.15 K (Hartree): -387.098437
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -2023.5960432721
Atomization energy at 298.15 K (kcal/mol): -2037.3767684211
Atomization enthalpy at 298.15 K (kcal/mol): -2049.231668449
Atomization free energy at 298.15 K (kcal/mol): -1880.7982127051