Molecule SMILES: OC(C#N)C1OC1C#C
Rotational constants A, B, C (GHz): 3.90458, 1.04117, 0.90536
Dipole moment mu (Debye): 4.4055
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1225.9749
Zero-point vibrational energy (Hartree): 0.098277
Internal energy at 0 K (Hartree): -436.623262
Internal energy at 298.15 K (Hartree): -436.614495
Enthalpy at 298.15 K (Hartree): -436.613551
Free energy at 298.15 K (Hartree): -436.65724
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1460.995319214
Atomization energy at 298.15 K (kcal/mol): -1467.937451281
Atomization enthalpy at 298.15 K (kcal/mol): -1475.641379274
Atomization free energy at 298.15 K (kcal/mol): -1365.925195678