Molecule SMILES: c1c(c([nH]c1N)C#N)O
Rotational constants A, B, C (GHz): 3.005, 1.2772, 0.89771
Dipole moment mu (Debye): 5.4349
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1197.5931
Zero-point vibrational energy (Hartree): 0.102446
Internal energy at 0 K (Hartree): -432.916485
Internal energy at 298.15 K (Hartree): -432.908097
Enthalpy at 298.15 K (Hartree): -432.907152
Free energy at 298.15 K (Hartree): -432.949291
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1484.1202808821
Atomization energy at 298.15 K (kcal/mol): -1491.299611351
Atomization enthalpy at 298.15 K (kcal/mol): -1499.002911835
Atomization free energy at 298.15 K (kcal/mol): -1387.954526632