Molecule SMILES: C1C2CC1C=CC2
Rotational constants A, B, C (GHz): 4.0887, 3.38499, 2.62706
Dipole moment mu (Debye): 0.2213
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 610.8931
Zero-point vibrational energy (Hartree): 0.151987
Internal energy at 0 K (Hartree): -272.580839
Internal energy at 298.15 K (Hartree): -272.575444
Enthalpy at 298.15 K (Hartree): -272.5745
Free energy at 298.15 K (Hartree): -272.609505
Heat capacity at 298.15 K (cal/mol K): 22.802
Atomization energy at 0 K (kcal/mol): -1663.341243845
Atomization energy at 298.15 K (kcal/mol): -1675.065622001
Atomization enthalpy at 298.15 K (kcal/mol): -1684.549793027
Atomization free energy at 298.15 K (kcal/mol): -1550.584779144