Molecule SMILES: c1c2c(on1)C=CC2
Rotational constants A, B, C (GHz): 5.24912, 2.12615, 1.52744
Dipole moment mu (Debye): 3.825
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 762.686
Zero-point vibrational energy (Hartree): 0.098136
Internal energy at 0 K (Hartree): -361.459305
Internal energy at 298.15 K (Hartree): -361.453808
Enthalpy at 298.15 K (Hartree): -361.452864
Free energy at 298.15 K (Hartree): -361.488745
Heat capacity at 298.15 K (cal/mol K): 21.761
Atomization energy at 0 K (kcal/mol): -1398.634729812
Atomization energy at 298.15 K (kcal/mol): -1406.7402635651
Atomization enthalpy at 298.15 K (kcal/mol): -1413.851823062
Atomization free energy at 298.15 K (kcal/mol): -1310.1001125111