Molecule SMILES: c1c2c(on1)CC=C2
Rotational constants A, B, C (GHz): 5.26244, 2.11997, 1.52545
Dipole moment mu (Debye): 3.2067
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 763.3916
Zero-point vibrational energy (Hartree): 0.098036
Internal energy at 0 K (Hartree): -361.456598
Internal energy at 298.15 K (Hartree): -361.451069
Enthalpy at 298.15 K (Hartree): -361.450125
Free energy at 298.15 K (Hartree): -361.48607
Heat capacity at 298.15 K (cal/mol K): 21.87
Atomization energy at 0 K (kcal/mol): -1396.936062949
Atomization energy at 298.15 K (kcal/mol): -1405.0215164141
Atomization enthalpy at 298.15 K (kcal/mol): -1412.133075911
Atomization free energy at 298.15 K (kcal/mol): -1308.421525936