Molecule SMILES: c1cnoc1OCC#N
Rotational constants A, B, C (GHz): 7.60288, 0.8125, 0.73744
Dipole moment mu (Debye): 2.0992
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1402.9287
Zero-point vibrational energy (Hartree): 0.089175
Internal energy at 0 K (Hartree): -452.730796
Internal energy at 298.15 K (Hartree): -452.723061
Enthalpy at 298.15 K (Hartree): -452.722117
Free energy at 298.15 K (Hartree): -452.764532
Heat capacity at 298.15 K (cal/mol K): 26.744
Atomization energy at 0 K (kcal/mol): -1379.8697006761
Atomization energy at 298.15 K (kcal/mol): -1386.570241778
Atomization enthalpy at 298.15 K (kcal/mol): -1393.681173766
Atomization free energy at 298.15 K (kcal/mol): -1291.025093929