Molecule SMILES: C1Cc2c(non2)C=C1
Rotational constants A, B, C (GHz): 3.61108, 1.60428, 1.14157
Dipole moment mu (Debye): 4.686
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1003.2601
Zero-point vibrational energy (Hartree): 0.115523
Internal energy at 0 K (Hartree): -416.79353
Internal energy at 298.15 K (Hartree): -416.787081
Enthalpy at 298.15 K (Hartree): -416.786137
Free energy at 298.15 K (Hartree): -416.824383
Heat capacity at 298.15 K (cal/mol K): 25.476
Atomization energy at 0 K (kcal/mol): -1555.569083131
Atomization energy at 298.15 K (kcal/mol): -1564.854333804
Atomization enthalpy at 298.15 K (kcal/mol): -1573.151257802
Atomization free energy at 298.15 K (kcal/mol): -1451.8004298371