Molecule SMILES: C1CC12CC3(CC3)C=C2
Rotational constants A, B, C (GHz): 3.99161, 1.11994, 1.02324
Dipole moment mu (Debye): 0.1449
Isotropic polarizability alpha (Bohr^3): 91.49
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1259.0761
Zero-point vibrational energy (Hartree): 0.18339
Internal energy at 0 K (Hartree): -349.942761
Internal energy at 298.15 K (Hartree): -349.934643
Enthalpy at 298.15 K (Hartree): -349.933699
Free energy at 298.15 K (Hartree): -349.976125
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -2082.4118343331
Atomization energy at 298.15 K (kcal/mol): -2095.9829714761
Atomization enthalpy at 298.15 K (kcal/mol): -2107.837871504
Atomization free energy at 298.15 K (kcal/mol): -1940.9782083321