Molecule SMILES: CCOC1C(N)C1C#N
Rotational constants A, B, C (GHz): 2.16105, 1.24755, 1.00614
Dipole moment mu (Debye): 4.5074
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1288.1278
Zero-point vibrational energy (Hartree): 0.158029
Internal energy at 0 K (Hartree): -419.190957
Internal energy at 298.15 K (Hartree): -419.180881
Enthalpy at 298.15 K (Hartree): -419.179936
Free energy at 298.15 K (Hartree): -419.226738
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1804.2728626461
Atomization energy at 298.15 K (kcal/mol): -1814.836349152
Atomization enthalpy at 298.15 K (kcal/mol): -1825.504629661
Atomization free energy at 298.15 K (kcal/mol): -1676.85465016