Molecule SMILES: CC1(C)C2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.39965, 2.0273, 1.59116
Dipole moment mu (Debye): 0.0056
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 967.0753
Zero-point vibrational energy (Hartree): 0.183366
Internal energy at 0 K (Hartree): -349.944801
Internal energy at 298.15 K (Hartree): -349.93701
Enthalpy at 298.15 K (Hartree): -349.936066
Free energy at 298.15 K (Hartree): -349.976103
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -2083.691952693
Atomization energy at 298.15 K (kcal/mol): -2097.4682852791
Atomization enthalpy at 298.15 K (kcal/mol): -2109.323185307
Atomization free energy at 298.15 K (kcal/mol): -1940.9644031341