Molecule SMILES: NC(C#N)C1(N)COC1
Rotational constants A, B, C (GHz): 2.51838, 1.28661, 1.1445
Dipole moment mu (Debye): 3.6712
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1141.8486
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -435.236549
Internal energy at 298.15 K (Hartree): -435.227294
Enthalpy at 298.15 K (Hartree): -435.226349
Free energy at 298.15 K (Hartree): -435.270547
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1684.27808163
Atomization energy at 298.15 K (kcal/mol): -1694.467572772
Atomization enthalpy at 298.15 K (kcal/mol): -1704.542857276
Atomization free energy at 298.15 K (kcal/mol): -1562.118394564