Molecule SMILES: C(c1c(nno1)C#N)O
Rotational constants A, B, C (GHz): 2.28189, 1.73659, 0.99702
Dipole moment mu (Debye): 3.7151
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1065.7356
Zero-point vibrational energy (Hartree): 0.076472
Internal energy at 0 K (Hartree): -468.783037
Internal energy at 298.15 K (Hartree): -468.775083
Enthalpy at 298.15 K (Hartree): -468.774139
Free energy at 298.15 K (Hartree): -468.816401
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1264.047227001
Atomization energy at 298.15 K (kcal/mol): -1269.721163379
Atomization enthalpy at 298.15 K (kcal/mol): -1276.239099362
Atomization free energy at 298.15 K (kcal/mol): -1181.346560873