Molecule SMILES: OC(C#N)C1=CCOC1
Rotational constants A, B, C (GHz): 3.10504, 1.04197, 0.97144
Dipole moment mu (Debye): 2.8921
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1250.0617
Zero-point vibrational energy (Hartree): 0.123689
Internal energy at 0 K (Hartree): -437.883601
Internal energy at 298.15 K (Hartree): -437.874781
Enthalpy at 298.15 K (Hartree): -437.873837
Free energy at 298.15 K (Hartree): -437.918151
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1624.017764851
Atomization energy at 298.15 K (kcal/mol): -1632.703744429
Atomization enthalpy at 298.15 K (kcal/mol): -1641.593664432
Atomization free energy at 298.15 K (kcal/mol): -1515.935614691