Molecule SMILES: OCC1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.37756, 1.48783, 1.10892
Dipole moment mu (Debye): 4.7461
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1098.1678
Zero-point vibrational energy (Hartree): 0.124155
Internal energy at 0 K (Hartree): -437.841685
Internal energy at 298.15 K (Hartree): -437.833507
Enthalpy at 298.15 K (Hartree): -437.832563
Free energy at 298.15 K (Hartree): -437.874897
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1597.7150976071
Atomization energy at 298.15 K (kcal/mol): -1606.803937963
Atomization enthalpy at 298.15 K (kcal/mol): -1615.693857966
Atomization free energy at 298.15 K (kcal/mol): -1488.793340405