Molecule SMILES: CC1CC2=CCC(C)C12
Rotational constants A, B, C (GHz): 2.32493, 1.65302, 1.17623
Dipole moment mu (Debye): 0.4514
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1163.9252
Zero-point vibrational energy (Hartree): 0.207057
Internal energy at 0 K (Hartree): -351.14381
Internal energy at 298.15 K (Hartree): -351.13512
Enthalpy at 298.15 K (Hartree): -351.134176
Free energy at 298.15 K (Hartree): -351.177053
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -2208.22927136
Atomization energy at 298.15 K (kcal/mol): -2223.2185788431
Atomization enthalpy at 298.15 K (kcal/mol): -2236.259470881
Atomization free energy at 298.15 K (kcal/mol): -2053.3487549981