Molecule SMILES: c1c2c(no1)CC=CC2
Rotational constants A, B, C (GHz): 3.56, 1.57074, 1.10448
Dipole moment mu (Debye): 3.1737
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1037.9598
Zero-point vibrational energy (Hartree): 0.127341
Internal energy at 0 K (Hartree): -400.764399
Internal energy at 298.15 K (Hartree): -400.75772
Enthalpy at 298.15 K (Hartree): -400.756775
Free energy at 298.15 K (Hartree): -400.79575
Heat capacity at 298.15 K (cal/mol K): 26.312
Atomization energy at 0 K (kcal/mol): -1685.8932897961
Atomization energy at 298.15 K (kcal/mol): -1695.9233936521
Atomization enthalpy at 298.15 K (kcal/mol): -1704.812686146
Atomization free energy at 298.15 K (kcal/mol): -1576.0597620171