Molecule SMILES: OCC1(CO1)C(O)C#N
Rotational constants A, B, C (GHz): 2.43935, 1.30406, 1.07044
Dipole moment mu (Debye): 3.7256
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1148.7401
Zero-point vibrational energy (Hartree): 0.122218
Internal energy at 0 K (Hartree): -474.992875
Internal energy at 298.15 K (Hartree): -474.983555
Enthalpy at 298.15 K (Hartree): -474.982611
Free energy at 298.15 K (Hartree): -475.027418
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1555.9123305541
Atomization energy at 298.15 K (kcal/mol): -1564.283928123
Atomization enthalpy at 298.15 K (kcal/mol): -1573.173848126
Atomization free energy at 298.15 K (kcal/mol): -1447.5697641591