Molecule SMILES: c1c2c(nc[nH]2)no1
Rotational constants A, B, C (GHz): 5.55927, 2.28169, 1.61773
Dipole moment mu (Debye): 6.3662
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 695.9636
Zero-point vibrational energy (Hartree): 0.075647
Internal energy at 0 K (Hartree): -393.570228
Internal energy at 298.15 K (Hartree): -393.564977
Enthalpy at 298.15 K (Hartree): -393.564033
Free energy at 298.15 K (Hartree): -393.599408
Heat capacity at 298.15 K (cal/mol K): 20.372
Atomization energy at 0 K (kcal/mol): -1171.031567931
Atomization energy at 298.15 K (kcal/mol): -1177.513108392
Atomization enthalpy at 298.15 K (kcal/mol): -1183.438675879
Atomization free energy at 298.15 K (kcal/mol): -1095.088546224