Molecule SMILES: c1c(ncoc1=O)C#N
Rotational constants A, B, C (GHz): 3.86758, 1.23389, 0.93545
Dipole moment mu (Debye): 2.1412
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.1146
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1107.0389
Zero-point vibrational energy (Hartree): 0.066966
Internal energy at 0 K (Hartree): -451.607868
Internal energy at 298.15 K (Hartree): -451.601005
Enthalpy at 298.15 K (Hartree): -451.60006
Free energy at 298.15 K (Hartree): -451.639627
Heat capacity at 298.15 K (cal/mol K): 24.683
Atomization energy at 0 K (kcal/mol): -1303.073894238
Atomization energy at 298.15 K (kcal/mol): -1308.5445177
Atomization enthalpy at 298.15 K (kcal/mol): -1314.468830169
Atomization free energy at 298.15 K (kcal/mol): -1226.3596639701