Molecule SMILES: CC(C#C)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.89781, 1.02575, 0.98181
Dipole moment mu (Debye): 3.9186
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1287.7365
Zero-point vibrational energy (Hartree): 0.144627
Internal energy at 0 K (Hartree): -439.086957
Internal energy at 298.15 K (Hartree): -439.076641
Enthalpy at 298.15 K (Hartree): -439.075697
Free energy at 298.15 K (Hartree): -439.122406
Heat capacity at 298.15 K (cal/mol K): 37.511
Atomization energy at 0 K (kcal/mol): -1751.2828651411
Atomization energy at 298.15 K (kcal/mol): -1760.807196743
Atomization enthalpy at 298.15 K (kcal/mol): -1770.883108756
Atomization free energy at 298.15 K (kcal/mol): -1630.3938838001