Molecule SMILES: c1cc(n2c1C=CC2)O
Rotational constants A, B, C (GHz): 3.19803, 1.7284, 1.12991
Dipole moment mu (Debye): 0.9805
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1018.2755
Zero-point vibrational energy (Hartree): 0.126717
Internal energy at 0 K (Hartree): -400.791813
Internal energy at 298.15 K (Hartree): -400.784648
Enthalpy at 298.15 K (Hartree): -400.783703
Free energy at 298.15 K (Hartree): -400.823155
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1703.0958215221
Atomization energy at 298.15 K (kcal/mol): -1712.8209560041
Atomization enthalpy at 298.15 K (kcal/mol): -1721.710248498
Atomization free energy at 298.15 K (kcal/mol): -1593.256646162