Molecule SMILES: CC1(C)C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 2.92011, 1.37045, 1.18038
Dipole moment mu (Debye): 0.1549
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1190.52
Zero-point vibrational energy (Hartree): 0.205063
Internal energy at 0 K (Hartree): -351.123851
Internal energy at 298.15 K (Hartree): -351.114761
Enthalpy at 298.15 K (Hartree): -351.113816
Free energy at 298.15 K (Hartree): -351.156616
Heat capacity at 298.15 K (cal/mol K): 36.572
Atomization energy at 0 K (kcal/mol): -2195.704819229
Atomization energy at 298.15 K (kcal/mol): -2210.4431231121
Atomization enthalpy at 298.15 K (kcal/mol): -2223.483387641
Atomization free energy at 298.15 K (kcal/mol): -2040.524353565