Molecule SMILES: OCC1OC1C#CC#N
Rotational constants A, B, C (GHz): 3.60774, 0.7117, 0.62644
Dipole moment mu (Debye): 3.6764
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1667.9972
Zero-point vibrational energy (Hartree): 0.09946
Internal energy at 0 K (Hartree): -436.635997
Internal energy at 298.15 K (Hartree): -436.627116
Enthalpy at 298.15 K (Hartree): -436.626172
Free energy at 298.15 K (Hartree): -436.670859
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1468.986646329
Atomization energy at 298.15 K (kcal/mol): -1475.85724237
Atomization enthalpy at 298.15 K (kcal/mol): -1483.561170363
Atomization free energy at 298.15 K (kcal/mol): -1374.471240749