Molecule SMILES: C1C=CC2CCC=CC12
Rotational constants A, B, C (GHz): 3.26181, 1.46164, 1.06502
Dipole moment mu (Debye): 0.2069
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1154.3373
Zero-point vibrational energy (Hartree): 0.186163
Internal energy at 0 K (Hartree): -349.977801
Internal energy at 298.15 K (Hartree): -349.970504
Enthalpy at 298.15 K (Hartree): -349.96956
Free energy at 298.15 K (Hartree): -350.009218
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -2104.399749693
Atomization energy at 298.15 K (kcal/mol): -2118.4860717251
Atomization enthalpy at 298.15 K (kcal/mol): -2130.340971753
Atomization free energy at 298.15 K (kcal/mol): -1961.744363669