Molecule SMILES: OCC1=CCOC1C#N
Rotational constants A, B, C (GHz): 2.17128, 1.43564, 0.94569
Dipole moment mu (Debye): 3.9941
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1208.9835
Zero-point vibrational energy (Hartree): 0.123632
Internal energy at 0 K (Hartree): -437.88612
Internal energy at 298.15 K (Hartree): -437.877301
Enthalpy at 298.15 K (Hartree): -437.876357
Free energy at 298.15 K (Hartree): -437.920427
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1625.5984600221
Atomization energy at 298.15 K (kcal/mol): -1634.285067109
Atomization enthalpy at 298.15 K (kcal/mol): -1643.174987112
Atomization free energy at 298.15 K (kcal/mol): -1517.3638251751