Molecule SMILES: COC(C#N)C1CN1C
Rotational constants A, B, C (GHz): 2.48102, 1.22099, 0.93638
Dipole moment mu (Debye): 3.3116
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1293.8131
Zero-point vibrational energy (Hartree): 0.157436
Internal energy at 0 K (Hartree): -419.16557
Internal energy at 298.15 K (Hartree): -419.1557
Enthalpy at 298.15 K (Hartree): -419.154756
Free energy at 298.15 K (Hartree): -419.200817
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1788.342291663
Atomization energy at 298.15 K (kcal/mol): -1799.0350450231
Atomization enthalpy at 298.15 K (kcal/mol): -1809.703953041
Atomization free energy at 298.15 K (kcal/mol): -1660.588989371