Molecule SMILES: OCC(O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.30164, 1.19088, 1.03293
Dipole moment mu (Debye): 2.9974
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1240.2658
Zero-point vibrational energy (Hartree): 0.146582
Internal energy at 0 K (Hartree): -439.078705
Internal energy at 298.15 K (Hartree): -439.069267
Enthalpy at 298.15 K (Hartree): -439.068323
Free energy at 298.15 K (Hartree): -439.113199
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -1746.1046608731
Atomization energy at 298.15 K (kcal/mol): -1756.1799453771
Atomization enthalpy at 298.15 K (kcal/mol): -1766.25585739
Atomization free energy at 298.15 K (kcal/mol): -1624.6164084371