Molecule SMILES: OCC1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.43947, 1.21759, 0.92468
Dipole moment mu (Debye): 2.8675
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1266.5749
Zero-point vibrational energy (Hartree): 0.146986
Internal energy at 0 K (Hartree): -439.07988
Internal energy at 298.15 K (Hartree): -439.070555
Enthalpy at 298.15 K (Hartree): -439.06961
Free energy at 298.15 K (Hartree): -439.114347
Heat capacity at 298.15 K (cal/mol K): 33.828
Atomization energy at 0 K (kcal/mol): -1746.8419839481
Atomization energy at 298.15 K (kcal/mol): -1756.988176969
Atomization enthalpy at 298.15 K (kcal/mol): -1767.063461473
Atomization free energy at 298.15 K (kcal/mol): -1625.336788769