Molecule SMILES: OCC(OC1CC1)C#N
Rotational constants A, B, C (GHz): 2.44777, 1.17435, 0.91728
Dipole moment mu (Debye): 4.149
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1309.9368
Zero-point vibrational energy (Hartree): 0.14593
Internal energy at 0 K (Hartree): -439.060832
Internal energy at 298.15 K (Hartree): -439.051367
Enthalpy at 298.15 K (Hartree): -439.050422
Free energy at 298.15 K (Hartree): -439.096096
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1734.8891925161
Atomization energy at 298.15 K (kcal/mol): -1744.947534277
Atomization enthalpy at 298.15 K (kcal/mol): -1755.022818781
Atomization free energy at 298.15 K (kcal/mol): -1613.88412201