Molecule SMILES: c1coc(n1)CC#N
Rotational constants A, B, C (GHz): 5.93932, 1.36332, 1.21731
Dipole moment mu (Debye): 3.585
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 934.9598
Zero-point vibrational energy (Hartree): 0.085402
Internal energy at 0 K (Hartree): -377.564435
Internal energy at 298.15 K (Hartree): -377.55783
Enthalpy at 298.15 K (Hartree): -377.556886
Free energy at 298.15 K (Hartree): -377.596274
Heat capacity at 298.15 K (cal/mol K): 23.092
Atomization energy at 0 K (kcal/mol): -1316.000579638
Atomization energy at 298.15 K (kcal/mol): -1322.521653166
Atomization enthalpy at 298.15 K (kcal/mol): -1329.040216658
Atomization free energy at 298.15 K (kcal/mol): -1235.348730395