Molecule SMILES: C(#N)c1nc(no1)O
Rotational constants A, B, C (GHz): 7.50111, 1.39254, 1.1745
Dipole moment mu (Debye): 2.7756
Isotropic polarizability alpha (Bohr^3): 52.87
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): -0.0957
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 885.963
Zero-point vibrational energy (Hartree): 0.04963
Internal energy at 0 K (Hartree): -429.518512
Internal energy at 298.15 K (Hartree): -429.512429
Enthalpy at 298.15 K (Hartree): -429.511485
Free energy at 298.15 K (Hartree): -429.548924
Heat capacity at 298.15 K (cal/mol K): 21.505
Atomization energy at 0 K (kcal/mol): -1002.246079638
Atomization energy at 298.15 K (kcal/mol): -1006.427799614
Atomization enthalpy at 298.15 K (kcal/mol): -1011.167375091
Atomization free energy at 298.15 K (kcal/mol): -940.191087119