Molecule SMILES: CC12CC=CC1C=CC2
Rotational constants A, B, C (GHz): 2.3274, 1.86648, 1.4178
Dipole moment mu (Debye): 0.145
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1028.9317
Zero-point vibrational energy (Hartree): 0.184592
Internal energy at 0 K (Hartree): -349.984971
Internal energy at 298.15 K (Hartree): -349.977215
Enthalpy at 298.15 K (Hartree): -349.976271
Free energy at 298.15 K (Hartree): -350.016975
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -2108.898989223
Atomization energy at 298.15 K (kcal/mol): -2122.6972846241
Atomization enthalpy at 298.15 K (kcal/mol): -2134.552184652
Atomization free energy at 298.15 K (kcal/mol): -1966.6119509821