Molecule SMILES: OCC1OC(C#N)C1O
Rotational constants A, B, C (GHz): 2.4528, 1.22616, 1.08431
Dipole moment mu (Debye): 4.2476
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1163.3893
Zero-point vibrational energy (Hartree): 0.123028
Internal energy at 0 K (Hartree): -474.996533
Internal energy at 298.15 K (Hartree): -474.987445
Enthalpy at 298.15 K (Hartree): -474.9865
Free energy at 298.15 K (Hartree): -475.031411
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1558.2077584761
Atomization energy at 298.15 K (kcal/mol): -1566.724938133
Atomization enthalpy at 298.15 K (kcal/mol): -1575.614230627
Atomization free energy at 298.15 K (kcal/mol): -1450.075407596