Molecule SMILES: C#CC(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 2.89779, 1.12348, 1.02846
Dipole moment mu (Debye): 3.3549
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0978
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1166.9583
Zero-point vibrational energy (Hartree): 0.073828
Internal energy at 0 K (Hartree): -472.626273
Internal energy at 298.15 K (Hartree): -472.616927
Enthalpy at 298.15 K (Hartree): -472.615983
Free energy at 298.15 K (Hartree): -472.662102
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1326.5515159641
Atomization energy at 298.15 K (kcal/mol): -1331.352587323
Atomization enthalpy at 298.15 K (kcal/mol): -1337.8705233061
Atomization free energy at 298.15 K (kcal/mol): -1245.757849687