Molecule SMILES: CC1C2CCC12C1CC1
Rotational constants A, B, C (GHz): 2.86652, 1.21598, 1.06013
Dipole moment mu (Debye): 0.1894
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1280.1119
Zero-point vibrational energy (Hartree): 0.206376
Internal energy at 0 K (Hartree): -351.116342
Internal energy at 298.15 K (Hartree): -351.10743
Enthalpy at 298.15 K (Hartree): -351.106486
Free energy at 298.15 K (Hartree): -351.149911
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -2190.992854148
Atomization energy at 298.15 K (kcal/mol): -2205.8428546331
Atomization enthalpy at 298.15 K (kcal/mol): -2218.883746671
Atomization free energy at 298.15 K (kcal/mol): -2036.31690572