Molecule SMILES: CN(CC#C)C(=O)CO
Rotational constants A, B, C (GHz): 3.5937, 0.86872, 0.772
Dipole moment mu (Debye): 4.1039
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1479.6445
Zero-point vibrational energy (Hartree): 0.144841
Internal energy at 0 K (Hartree): -439.069245
Internal energy at 298.15 K (Hartree): -439.058991
Enthalpy at 298.15 K (Hartree): -439.058046
Free energy at 298.15 K (Hartree): -439.105436
Heat capacity at 298.15 K (cal/mol K): 35.903
Atomization energy at 0 K (kcal/mol): -1740.1684257331
Atomization energy at 298.15 K (kcal/mol): -1749.731662893
Atomization enthalpy at 298.15 K (kcal/mol): -1759.806947397
Atomization free energy at 298.15 K (kcal/mol): -1619.74505607