Molecule SMILES: c1c(coc1C#N)N
Rotational constants A, B, C (GHz): 7.08337, 1.29984, 1.09972
Dipole moment mu (Debye): 5.8065
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 984.0114
Zero-point vibrational energy (Hartree): 0.085464
Internal energy at 0 K (Hartree): -377.555319
Internal energy at 298.15 K (Hartree): -377.548493
Enthalpy at 298.15 K (Hartree): -377.547548
Free energy at 298.15 K (Hartree): -377.586288
Heat capacity at 298.15 K (cal/mol K): 25.16
Atomization energy at 0 K (kcal/mol): -1310.280207594
Atomization energy at 298.15 K (kcal/mol): -1316.662601633
Atomization enthalpy at 298.15 K (kcal/mol): -1323.180537616
Atomization free energy at 298.15 K (kcal/mol): -1229.082425521