Molecule SMILES: CC1C2CC=C(C)C12
Rotational constants A, B, C (GHz): 2.91091, 1.96384, 1.61297
Dipole moment mu (Debye): 0.2217
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 928.8955
Zero-point vibrational energy (Hartree): 0.177788
Internal energy at 0 K (Hartree): -311.879618
Internal energy at 298.15 K (Hartree): -311.871729
Enthalpy at 298.15 K (Hartree): -311.870785
Free energy at 298.15 K (Hartree): -311.911321
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1946.637084494
Atomization energy at 298.15 K (kcal/mol): -1959.4627409451
Atomization enthalpy at 298.15 K (kcal/mol): -1970.725272477
Atomization free energy at 298.15 K (kcal/mol): -1813.288284449