Molecule SMILES: Cc1c2c(on1)CC=C2
Rotational constants A, B, C (GHz): 3.3599, 1.56381, 1.08144
Dipole moment mu (Debye): 3.0232
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1076.773
Zero-point vibrational energy (Hartree): 0.125563
Internal energy at 0 K (Hartree): -400.75485
Internal energy at 298.15 K (Hartree): -400.747606
Enthalpy at 298.15 K (Hartree): -400.746661
Free energy at 298.15 K (Hartree): -400.786466
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1679.901206355
Atomization energy at 298.15 K (kcal/mol): -1689.576767626
Atomization enthalpy at 298.15 K (kcal/mol): -1698.46606012
Atomization free energy at 298.15 K (kcal/mol): -1570.233968461