Molecule SMILES: CC1CC2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.31379, 1.8809, 1.37749
Dipole moment mu (Debye): 0.2466
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1065.9052
Zero-point vibrational energy (Hartree): 0.207364
Internal energy at 0 K (Hartree): -351.149904
Internal energy at 298.15 K (Hartree): -351.141715
Enthalpy at 298.15 K (Hartree): -351.140771
Free energy at 298.15 K (Hartree): -351.181804
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -2212.053311206
Atomization energy at 298.15 K (kcal/mol): -2227.3570006981
Atomization enthalpy at 298.15 K (kcal/mol): -2240.397892736
Atomization free energy at 298.15 K (kcal/mol): -2056.3300502571