Molecule SMILES: OCC1OCCC1C#N
Rotational constants A, B, C (GHz): 1.98294, 1.55556, 0.94899
Dipole moment mu (Debye): 4.4269
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1220.2618
Zero-point vibrational energy (Hartree): 0.148734
Internal energy at 0 K (Hartree): -439.098867
Internal energy at 298.15 K (Hartree): -439.090096
Enthalpy at 298.15 K (Hartree): -439.089152
Free energy at 298.15 K (Hartree): -439.133812
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1758.7564973311
Atomization energy at 298.15 K (kcal/mol): -1769.250330338
Atomization enthalpy at 298.15 K (kcal/mol): -1779.326242351
Atomization free energy at 298.15 K (kcal/mol): -1637.551251454