Molecule SMILES: c1coc(c1C#N)N
Rotational constants A, B, C (GHz): 3.76536, 1.92682, 1.27593
Dipole moment mu (Debye): 4.3617
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 862.5541
Zero-point vibrational energy (Hartree): 0.085548
Internal energy at 0 K (Hartree): -377.568864
Internal energy at 298.15 K (Hartree): -377.562065
Enthalpy at 298.15 K (Hartree): -377.561121
Free energy at 298.15 K (Hartree): -377.599795
Heat capacity at 298.15 K (cal/mol K): 25.267
Atomization energy at 0 K (kcal/mol): -1318.779816999
Atomization energy at 298.15 K (kcal/mol): -1325.1791537811
Atomization enthalpy at 298.15 K (kcal/mol): -1331.697717273
Atomization free energy at 298.15 K (kcal/mol): -1237.558189584