Molecule SMILES: CC#CC(=O)NC(=O)C
Rotational constants A, B, C (GHz): 3.88802, 0.73398, 0.62222
Dipole moment mu (Debye): 6.6964
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1757.462
Zero-point vibrational energy (Hartree): 0.120781
Internal energy at 0 K (Hartree): -437.920396
Internal energy at 298.15 K (Hartree): -437.909827
Enthalpy at 298.15 K (Hartree): -437.908883
Free energy at 298.15 K (Hartree): -437.959405
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1647.106958506
Atomization energy at 298.15 K (kcal/mol): -1654.695424843
Atomization enthalpy at 298.15 K (kcal/mol): -1663.5853448461
Atomization free energy at 298.15 K (kcal/mol): -1541.8228709771