Molecule SMILES: CC#CC(N)C(N)=O
Rotational constants A, B, C (GHz): 3.65667, 1.17763, 0.92838
Dipole moment mu (Debye): 4.1494
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1231.4008
Zero-point vibrational energy (Hartree): 0.129265
Internal energy at 0 K (Hartree): -379.924935
Internal energy at 298.15 K (Hartree): -379.915276
Enthalpy at 298.15 K (Hartree): -379.914332
Free energy at 298.15 K (Hartree): -379.960395
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1541.53233431
Atomization energy at 298.15 K (kcal/mol): -1549.6912063281
Atomization enthalpy at 298.15 K (kcal/mol): -1558.58175384
Atomization free energy at 298.15 K (kcal/mol): -1436.410771612