Molecule SMILES: c1cc-2ccnoc2c1
Rotational constants A, B, C (GHz): 3.94154, 1.69037, 1.18302
Dipole moment mu (Debye): 2.3671
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1195
Electronic spatial extent r2 (Bohr^2): 956.3093
Zero-point vibrational energy (Hartree): 0.103431
Internal energy at 0 K (Hartree): -399.544619
Internal energy at 298.15 K (Hartree): -399.538505
Enthalpy at 298.15 K (Hartree): -399.537561
Free energy at 298.15 K (Hartree): -399.57492
Heat capacity at 298.15 K (cal/mol K): 24.863
Atomization energy at 0 K (kcal/mol): -1548.32198169
Atomization energy at 298.15 K (kcal/mol): -1556.929522643
Atomization enthalpy at 298.15 K (kcal/mol): -1564.633450636
Atomization free energy at 298.15 K (kcal/mol): -1451.2005312331