Molecule SMILES: OCC1OCC1C#N
Rotational constants A, B, C (GHz): 3.1751, 1.61951, 1.18679
Dipole moment mu (Debye): 3.1235
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 977.1426
Zero-point vibrational energy (Hartree): 0.119021
Internal energy at 0 K (Hartree): -399.782989
Internal energy at 298.15 K (Hartree): -399.775144
Enthalpy at 298.15 K (Hartree): -399.7742
Free energy at 298.15 K (Hartree): -399.815959
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1464.730880291
Atomization energy at 298.15 K (kcal/mol): -1473.139500891
Atomization enthalpy at 298.15 K (kcal/mol): -1481.437052398
Atomization free energy at 298.15 K (kcal/mol): -1364.784384316