Molecule SMILES: CC1C=CC2CC=CC12
Rotational constants A, B, C (GHz): 2.71582, 1.67349, 1.21425
Dipole moment mu (Debye): 0.1766
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1092.4214
Zero-point vibrational energy (Hartree): 0.185199
Internal energy at 0 K (Hartree): -349.984464
Internal energy at 298.15 K (Hartree): -349.976741
Enthalpy at 298.15 K (Hartree): -349.975796
Free energy at 298.15 K (Hartree): -350.016653
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -2108.58084216
Atomization energy at 298.15 K (kcal/mol): -2122.3998453581
Atomization enthalpy at 298.15 K (kcal/mol): -2134.254117877
Atomization free energy at 298.15 K (kcal/mol): -1966.4098930841