Molecule SMILES: CC1C2C=CC(C)C12C
Rotational constants A, B, C (GHz): 1.79815, 1.73216, 1.52957
Dipole moment mu (Debye): 0.2003
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1117.8136
Zero-point vibrational energy (Hartree): 0.205736
Internal energy at 0 K (Hartree): -351.16317
Internal energy at 298.15 K (Hartree): -351.153941
Enthalpy at 298.15 K (Hartree): -351.152997
Free energy at 298.15 K (Hartree): -351.196122
Heat capacity at 298.15 K (cal/mol K): 36.588
Atomization energy at 0 K (kcal/mol): -2220.3778456
Atomization energy at 298.15 K (kcal/mol): -2235.0289257321
Atomization enthalpy at 298.15 K (kcal/mol): -2248.06981777
Atomization free energy at 298.15 K (kcal/mol): -2065.3147241191