Molecule SMILES: c1c2c(cn[nH]2)on1
Rotational constants A, B, C (GHz): 5.72229, 2.19928, 1.58869
Dipole moment mu (Debye): 2.9526
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 705.0485
Zero-point vibrational energy (Hartree): 0.076037
Internal energy at 0 K (Hartree): -393.553724
Internal energy at 298.15 K (Hartree): -393.548529
Enthalpy at 298.15 K (Hartree): -393.547585
Free energy at 298.15 K (Hartree): -393.582908
Heat capacity at 298.15 K (cal/mol K): 20.069
Atomization energy at 0 K (kcal/mol): -1160.675159395
Atomization energy at 298.15 K (kcal/mol): -1167.19184036
Atomization enthalpy at 298.15 K (kcal/mol): -1173.117407847
Atomization free energy at 298.15 K (kcal/mol): -1084.734647724