Molecule SMILES: CC(C)C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.15166, 1.16935, 1.10223
Dipole moment mu (Debye): 0.2081
Isotropic polarizability alpha (Bohr^3): 91.36
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1267.6882
Zero-point vibrational energy (Hartree): 0.206683
Internal energy at 0 K (Hartree): -351.134119
Internal energy at 298.15 K (Hartree): -351.125356
Enthalpy at 298.15 K (Hartree): -351.124412
Free energy at 298.15 K (Hartree): -351.167538
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -2202.148081641
Atomization energy at 298.15 K (kcal/mol): -2217.0915809671
Atomization enthalpy at 298.15 K (kcal/mol): -2230.132473005
Atomization free energy at 298.15 K (kcal/mol): -2047.378006863