Molecule SMILES: OC1C2OC2CC1C#N
Rotational constants A, B, C (GHz): 2.34408, 1.74417, 1.36678
Dipole moment mu (Debye): 5.874
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 976.9695
Zero-point vibrational energy (Hartree): 0.124809
Internal energy at 0 K (Hartree): -437.881929
Internal energy at 298.15 K (Hartree): -437.874034
Enthalpy at 298.15 K (Hartree): -437.873089
Free energy at 298.15 K (Hartree): -437.914475
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1622.9685698031
Atomization energy at 298.15 K (kcal/mol): -1632.234995206
Atomization enthalpy at 298.15 K (kcal/mol): -1641.1242877
Atomization free energy at 298.15 K (kcal/mol): -1513.628891607