Molecule SMILES: c1cc2n(c1)CCC=C2
Rotational constants A, B, C (GHz): 3.64128, 1.59486, 1.1415
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1051.9556
Zero-point vibrational energy (Hartree): 0.15203
Internal energy at 0 K (Hartree): -364.872973
Internal energy at 298.15 K (Hartree): -364.866126
Enthalpy at 298.15 K (Hartree): -364.865182
Free energy at 298.15 K (Hartree): -364.904
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1890.357684811
Atomization energy at 298.15 K (kcal/mol): -1902.0601001521
Atomization enthalpy at 298.15 K (kcal/mol): -1912.136012165
Atomization free energy at 298.15 K (kcal/mol): -1767.205906016