Molecule SMILES: CC(C#CCO)C(N)=O
Rotational constants A, B, C (GHz): 3.04089, 0.78181, 0.66144
Dipole moment mu (Debye): 2.4619
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1675.7633
Zero-point vibrational energy (Hartree): 0.14544
Internal energy at 0 K (Hartree): -439.088467
Internal energy at 298.15 K (Hartree): -439.077749
Enthalpy at 298.15 K (Hartree): -439.076805
Free energy at 298.15 K (Hartree): -439.12625
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1752.2304037311
Atomization energy at 298.15 K (kcal/mol): -1761.502476715
Atomization enthalpy at 298.15 K (kcal/mol): -1771.578388728
Atomization free energy at 298.15 K (kcal/mol): -1632.8060283961