Molecule SMILES: CC1C(C)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.25733, 1.66797, 1.42051
Dipole moment mu (Debye): 0.2426
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1090.604
Zero-point vibrational energy (Hartree): 0.20659
Internal energy at 0 K (Hartree): -351.099003
Internal energy at 298.15 K (Hartree): -351.09029
Enthalpy at 298.15 K (Hartree): -351.089346
Free energy at 298.15 K (Hartree): -351.131836
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -2180.112475597
Atomization energy at 298.15 K (kcal/mol): -2195.0873503731
Atomization enthalpy at 298.15 K (kcal/mol): -2208.128242411
Atomization free energy at 298.15 K (kcal/mol): -2024.9746805451