Molecule SMILES: c1c(ocn1)C#N
Rotational constants A, B, C (GHz): 9.83231, 2.03584, 1.68662
Dipole moment mu (Debye): 2.7733
Isotropic polarizability alpha (Bohr^3): 52.24
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 648.9718
Zero-point vibrational energy (Hartree): 0.057354
Internal energy at 0 K (Hartree): -338.273162
Internal energy at 298.15 K (Hartree): -338.268017
Enthalpy at 298.15 K (Hartree): -338.267072
Free energy at 298.15 K (Hartree): -338.302227
Heat capacity at 298.15 K (cal/mol K): 17.914
Atomization energy at 0 K (kcal/mol): -1037.414821543
Atomization energy at 298.15 K (kcal/mol): -1042.18577247
Atomization enthalpy at 298.15 K (kcal/mol): -1046.925347947
Atomization free energy at 298.15 K (kcal/mol): -977.520342511