Molecule SMILES: OCC1(O)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.33205, 1.20184, 1.18709
Dipole moment mu (Debye): 3.3926
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1138.545
Zero-point vibrational energy (Hartree): 0.122166
Internal energy at 0 K (Hartree): -475.005832
Internal energy at 298.15 K (Hartree): -474.99641
Enthalpy at 298.15 K (Hartree): -474.995466
Free energy at 298.15 K (Hartree): -475.040218
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1564.0429646671
Atomization energy at 298.15 K (kcal/mol): -1572.3505563181
Atomization enthalpy at 298.15 K (kcal/mol): -1581.2404763211
Atomization free energy at 298.15 K (kcal/mol): -1455.601879359