Molecule SMILES: CCNC(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.40726, 0.59093, 0.55153
Dipole moment mu (Debye): 3.7695
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1967.7992
Zero-point vibrational energy (Hartree): 0.121641
Internal energy at 0 K (Hartree): -437.89063
Internal energy at 298.15 K (Hartree): -437.880314
Enthalpy at 298.15 K (Hartree): -437.87937
Free energy at 298.15 K (Hartree): -437.929128
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1628.428525612
Atomization energy at 298.15 K (kcal/mol): -1636.175751726
Atomization enthalpy at 298.15 K (kcal/mol): -1645.065671729
Atomization free energy at 298.15 K (kcal/mol): -1522.823780984