Molecule SMILES: OCC1OC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.31566, 1.25988, 0.99481
Dipole moment mu (Debye): 2.781
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1181.6123
Zero-point vibrational energy (Hartree): 0.098985
Internal energy at 0 K (Hartree): -473.810796
Internal energy at 298.15 K (Hartree): -473.80217
Enthalpy at 298.15 K (Hartree): -473.801226
Free energy at 298.15 K (Hartree): -473.845254
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1441.9987392571
Atomization energy at 298.15 K (kcal/mol): -1449.028722584
Atomization enthalpy at 298.15 K (kcal/mol): -1456.732650577
Atomization free energy at 298.15 K (kcal/mol): -1346.973796369