Molecule SMILES: CC1C2CC=CC1C=C2
Rotational constants A, B, C (GHz): 2.16274, 1.91697, 1.78778
Dipole moment mu (Debye): 0.1587
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 966.3579
Zero-point vibrational energy (Hartree): 0.18564
Internal energy at 0 K (Hartree): -349.973802
Internal energy at 298.15 K (Hartree): -349.966407
Enthalpy at 298.15 K (Hartree): -349.965463
Free energy at 298.15 K (Hartree): -350.004896
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -2101.890341202
Atomization energy at 298.15 K (kcal/mol): -2115.9151673521
Atomization enthalpy at 298.15 K (kcal/mol): -2127.77006738
Atomization free energy at 298.15 K (kcal/mol): -1959.032269771