Molecule SMILES: OCCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.70174, 0.66713, 0.6019
Dipole moment mu (Debye): 3.2263
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1794.5286
Zero-point vibrational energy (Hartree): 0.145813
Internal energy at 0 K (Hartree): -439.066816
Internal energy at 298.15 K (Hartree): -439.057034
Enthalpy at 298.15 K (Hartree): -439.056089
Free energy at 298.15 K (Hartree): -439.102893
Heat capacity at 298.15 K (cal/mol K): 33.84
Atomization energy at 0 K (kcal/mol): -1738.6442063721
Atomization energy at 298.15 K (kcal/mol): -1748.5036277801
Atomization enthalpy at 298.15 K (kcal/mol): -1758.578912284
Atomization free energy at 298.15 K (kcal/mol): -1618.1493006831