Molecule SMILES: CC1CC=CC2CC12C
Rotational constants A, B, C (GHz): 2.16533, 1.79687, 1.18429
Dipole moment mu (Debye): 0.3559
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1152.5622
Zero-point vibrational energy (Hartree): 0.206945
Internal energy at 0 K (Hartree): -351.170229
Internal energy at 298.15 K (Hartree): -351.161447
Enthalpy at 298.15 K (Hartree): -351.160503
Free energy at 298.15 K (Hartree): -351.20289
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -2224.8074316311
Atomization energy at 298.15 K (kcal/mol): -2239.7390082861
Atomization enthalpy at 298.15 K (kcal/mol): -2252.779900324
Atomization free energy at 298.15 K (kcal/mol): -2069.5617050311