Molecule SMILES: CC#CCC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.055, 0.87516, 0.71067
Dipole moment mu (Debye): 4.5465
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1572.6684
Zero-point vibrational energy (Hartree): 0.145549
Internal energy at 0 K (Hartree): -439.102444
Internal energy at 298.15 K (Hartree): -439.092094
Enthalpy at 298.15 K (Hartree): -439.09115
Free energy at 298.15 K (Hartree): -439.13914
Heat capacity at 298.15 K (cal/mol K): 36.424
Atomization energy at 0 K (kcal/mol): -1761.0010970241
Atomization energy at 298.15 K (kcal/mol): -1770.50409332
Atomization enthalpy at 298.15 K (kcal/mol): -1780.5800053331
Atomization free energy at 298.15 K (kcal/mol): -1640.894619406