Molecule SMILES: OCC1C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.43851, 1.28085, 0.94421
Dipole moment mu (Debye): 5.7997
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1230.4086
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -439.080703
Internal energy at 298.15 K (Hartree): -439.071609
Enthalpy at 298.15 K (Hartree): -439.070665
Free energy at 298.15 K (Hartree): -439.114699
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1747.3584238551
Atomization energy at 298.15 K (kcal/mol): -1757.6495714551
Atomization enthalpy at 298.15 K (kcal/mol): -1767.725483468
Atomization free energy at 298.15 K (kcal/mol): -1625.557671937