Molecule SMILES: C#CCC(=O)CNC=O
Rotational constants A, B, C (GHz): 6.95136, 0.63214, 0.58397
Dipole moment mu (Debye): 2.2466
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1784.5496
Zero-point vibrational energy (Hartree): 0.120673
Internal energy at 0 K (Hartree): -437.891152
Internal energy at 298.15 K (Hartree): -437.881158
Enthalpy at 298.15 K (Hartree): -437.880214
Free energy at 298.15 K (Hartree): -437.929097
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1628.75608531
Atomization energy at 298.15 K (kcal/mol): -1636.705369322
Atomization enthalpy at 298.15 K (kcal/mol): -1645.595289325
Atomization free energy at 298.15 K (kcal/mol): -1522.804328205