Molecule SMILES: CNC(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 2.60266, 1.01891, 0.83093
Dipole moment mu (Debye): 2.6311
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1423.4112
Zero-point vibrational energy (Hartree): 0.144093
Internal energy at 0 K (Hartree): -439.043451
Internal energy at 298.15 K (Hartree): -439.033011
Enthalpy at 298.15 K (Hartree): -439.032066
Free energy at 298.15 K (Hartree): -439.079535
Heat capacity at 298.15 K (cal/mol K): 36.624
Atomization energy at 0 K (kcal/mol): -1723.982458587
Atomization energy at 298.15 K (kcal/mol): -1733.428979073
Atomization enthalpy at 298.15 K (kcal/mol): -1743.504263577
Atomization free energy at 298.15 K (kcal/mol): -1603.4919454611