Molecule SMILES: OCC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.23815, 1.69697, 1.15747
Dipole moment mu (Debye): 4.5399
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1051.955
Zero-point vibrational energy (Hartree): 0.123943
Internal energy at 0 K (Hartree): -437.847749
Internal energy at 298.15 K (Hartree): -437.839552
Enthalpy at 298.15 K (Hartree): -437.838608
Free energy at 298.15 K (Hartree): -437.880789
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1601.5203121831
Atomization energy at 298.15 K (kcal/mol): -1610.597229868
Atomization enthalpy at 298.15 K (kcal/mol): -1619.487149871
Atomization free energy at 298.15 K (kcal/mol): -1492.490623433