Molecule SMILES: CC1C2CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.77483, 1.58013, 1.30626
Dipole moment mu (Debye): 0.5546
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1077.694
Zero-point vibrational energy (Hartree): 0.185593
Internal energy at 0 K (Hartree): -349.958248
Internal energy at 298.15 K (Hartree): -349.950591
Enthalpy at 298.15 K (Hartree): -349.949647
Free energy at 298.15 K (Hartree): -349.98976
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -2092.1300662161
Atomization energy at 298.15 K (kcal/mol): -2105.9904850081
Atomization enthalpy at 298.15 K (kcal/mol): -2117.845385036
Atomization free energy at 298.15 K (kcal/mol): -1949.534293547