Molecule SMILES: C(C#CCOCC#N)O
Rotational constants A, B, C (GHz): 5.63539, 0.46187, 0.44142
Dipole moment mu (Debye): 4.7372
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 2348.1022
Zero-point vibrational energy (Hartree): 0.121049
Internal energy at 0 K (Hartree): -437.831987
Internal energy at 298.15 K (Hartree): -437.82157
Enthalpy at 298.15 K (Hartree): -437.820625
Free energy at 298.15 K (Hartree): -437.869876
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1591.6295153251
Atomization energy at 298.15 K (kcal/mol): -1599.3133630301
Atomization enthalpy at 298.15 K (kcal/mol): -1608.202655524
Atomization free energy at 298.15 K (kcal/mol): -1485.642617716