Molecule SMILES: CC12CCC3C1C=CC23
Rotational constants A, B, C (GHz): 2.62274, 2.01956, 1.49954
Dipole moment mu (Debye): 0.2711
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 969.3904
Zero-point vibrational energy (Hartree): 0.185112
Internal energy at 0 K (Hartree): -349.945143
Internal energy at 298.15 K (Hartree): -349.937991
Enthalpy at 298.15 K (Hartree): -349.937047
Free energy at 298.15 K (Hartree): -349.975971
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -2083.906560771
Atomization energy at 298.15 K (kcal/mol): -2098.0838716081
Atomization enthalpy at 298.15 K (kcal/mol): -2109.938771636
Atomization free energy at 298.15 K (kcal/mol): -1940.8815719461