Molecule SMILES: OCC1OCOC1C#N
Rotational constants A, B, C (GHz): 2.21154, 1.51768, 1.02739
Dipole moment mu (Debye): 2.6429
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1133.0969
Zero-point vibrational energy (Hartree): 0.124538
Internal energy at 0 K (Hartree): -475.016531
Internal energy at 298.15 K (Hartree): -475.007986
Enthalpy at 298.15 K (Hartree): -475.007042
Free energy at 298.15 K (Hartree): -475.05121
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1570.7566834581
Atomization energy at 298.15 K (kcal/mol): -1579.614600502
Atomization enthalpy at 298.15 K (kcal/mol): -1588.504520505
Atomization free energy at 298.15 K (kcal/mol): -1462.499458287