Molecule SMILES: C1COC(OC1)CC#N
Rotational constants A, B, C (GHz): 3.95419, 1.01199, 0.85312
Dipole moment mu (Debye): 4.9321
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1329.4384
Zero-point vibrational energy (Hartree): 0.148945
Internal energy at 0 K (Hartree): -439.107498
Internal energy at 298.15 K (Hartree): -439.099296
Enthalpy at 298.15 K (Hartree): -439.098352
Free energy at 298.15 K (Hartree): -439.140835
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1764.1725275101
Atomization energy at 298.15 K (kcal/mol): -1775.023413138
Atomization enthalpy at 298.15 K (kcal/mol): -1785.099325151
Atomization free energy at 298.15 K (kcal/mol): -1641.958247161