Molecule SMILES: O=C1CCOC(O1)C#N
Rotational constants A, B, C (GHz): 2.64894, 1.46484, 1.17335
Dipole moment mu (Debye): 3.9846
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1036.0231
Zero-point vibrational energy (Hartree): 0.101433
Internal energy at 0 K (Hartree): -473.857987
Internal energy at 298.15 K (Hartree): -473.850338
Enthalpy at 298.15 K (Hartree): -473.849394
Free energy at 298.15 K (Hartree): -473.890892
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1471.6115164761
Atomization energy at 298.15 K (kcal/mol): -1479.2545760961
Atomization enthalpy at 298.15 K (kcal/mol): -1486.9585040891
Atomization free energy at 298.15 K (kcal/mol): -1375.612052111