Molecule SMILES: C(C#N)Oc1nnon1
Rotational constants A, B, C (GHz): 8.01753, 0.80475, 0.73471
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 57.97
HOMO energy (Hartree): -0.3131
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1369.2235
Zero-point vibrational energy (Hartree): 0.064968
Internal energy at 0 K (Hartree): -484.794439
Internal energy at 298.15 K (Hartree): -484.787058
Enthalpy at 298.15 K (Hartree): -484.786114
Free energy at 298.15 K (Hartree): -484.827631
Heat capacity at 298.15 K (cal/mol K): 24.951
Atomization energy at 0 K (kcal/mol): -1122.597913275
Atomization energy at 298.15 K (kcal/mol): -1127.742232057
Atomization enthalpy at 298.15 K (kcal/mol): -1133.667172035
Atomization free energy at 298.15 K (kcal/mol): -1046.166689566