Molecule SMILES: COC(C#N)C(O)C#C
Rotational constants A, B, C (GHz): 2.36117, 1.21366, 0.95481
Dipole moment mu (Debye): 4.1812
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1252.4597
Zero-point vibrational energy (Hartree): 0.120766
Internal energy at 0 K (Hartree): -437.836603
Internal energy at 298.15 K (Hartree): -437.826571
Enthalpy at 298.15 K (Hartree): -437.825627
Free energy at 298.15 K (Hartree): -437.871948
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1594.5260968691
Atomization energy at 298.15 K (kcal/mol): -1602.451535539
Atomization enthalpy at 298.15 K (kcal/mol): -1611.341455542
Atomization free energy at 298.15 K (kcal/mol): -1486.942816364