Molecule SMILES: O=C1OCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.77331, 1.41394, 1.16508
Dipole moment mu (Debye): 5.4616
Isotropic polarizability alpha (Bohr^3): 62.37
HOMO energy (Hartree): -0.2999
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1041.5645
Zero-point vibrational energy (Hartree): 0.101821
Internal energy at 0 K (Hartree): -473.870347
Internal energy at 298.15 K (Hartree): -473.862714
Enthalpy at 298.15 K (Hartree): -473.86177
Free energy at 298.15 K (Hartree): -473.903394
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1479.3675277161
Atomization energy at 298.15 K (kcal/mol): -1487.02062748
Atomization enthalpy at 298.15 K (kcal/mol): -1494.724555473
Atomization free energy at 298.15 K (kcal/mol): -1383.457169629