Molecule SMILES: c1c2c(on1)CC=CC2
Rotational constants A, B, C (GHz): 3.59314, 1.57666, 1.11061
Dipole moment mu (Debye): 3.3652
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1034.4515
Zero-point vibrational energy (Hartree): 0.127452
Internal energy at 0 K (Hartree): -400.766439
Internal energy at 298.15 K (Hartree): -400.759812
Enthalpy at 298.15 K (Hartree): -400.758867
Free energy at 298.15 K (Hartree): -400.797552
Heat capacity at 298.15 K (cal/mol K): 26.182
Atomization energy at 0 K (kcal/mol): -1687.1734081561
Atomization energy at 298.15 K (kcal/mol): -1697.2361424801
Atomization enthalpy at 298.15 K (kcal/mol): -1706.125434974
Atomization free energy at 298.15 K (kcal/mol): -1577.1905332351