Molecule SMILES: C1CCOC(OC1)C#N
Rotational constants A, B, C (GHz): 3.12513, 1.25247, 0.95843
Dipole moment mu (Debye): 5.9639
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1212.6985
Zero-point vibrational energy (Hartree): 0.148801
Internal energy at 0 K (Hartree): -439.08827
Internal energy at 298.15 K (Hartree): -439.080024
Enthalpy at 298.15 K (Hartree): -439.07908
Free energy at 298.15 K (Hartree): -439.121407
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1752.1067844581
Atomization energy at 298.15 K (kcal/mol): -1762.93005969
Atomization enthalpy at 298.15 K (kcal/mol): -1773.005971703
Atomization free energy at 298.15 K (kcal/mol): -1629.767002309