Molecule SMILES: OCC1COC1C#N
Rotational constants A, B, C (GHz): 3.00735, 1.65509, 1.17505
Dipole moment mu (Debye): 3.3894
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 984.0988
Zero-point vibrational energy (Hartree): 0.118471
Internal energy at 0 K (Hartree): -399.776233
Internal energy at 298.15 K (Hartree): -399.76813
Enthalpy at 298.15 K (Hartree): -399.767186
Free energy at 298.15 K (Hartree): -399.809722
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1460.4914294871
Atomization energy at 298.15 K (kcal/mol): -1468.738152765
Atomization enthalpy at 298.15 K (kcal/mol): -1477.035704272
Atomization free energy at 298.15 K (kcal/mol): -1360.870610683