Molecule SMILES: OC1CCOC(C1)C#N
Rotational constants A, B, C (GHz): 2.45418, 1.34063, 1.09965
Dipole moment mu (Debye): 3.2119
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1147.9095
Zero-point vibrational energy (Hartree): 0.148811
Internal energy at 0 K (Hartree): -439.102001
Internal energy at 298.15 K (Hartree): -439.093624
Enthalpy at 298.15 K (Hartree): -439.09268
Free energy at 298.15 K (Hartree): -439.134941
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1760.723110537
Atomization energy at 298.15 K (kcal/mol): -1771.46418209
Atomization enthalpy at 298.15 K (kcal/mol): -1781.540094103
Atomization free energy at 298.15 K (kcal/mol): -1638.2597091151