Molecule SMILES: CCC#CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.47565, 0.78061, 0.64249
Dipole moment mu (Debye): 0.7037
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1700.8401
Zero-point vibrational energy (Hartree): 0.121845
Internal energy at 0 K (Hartree): -437.910591
Internal energy at 298.15 K (Hartree): -437.900397
Enthalpy at 298.15 K (Hartree): -437.899452
Free energy at 298.15 K (Hartree): -437.948403
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1640.9542327611
Atomization energy at 298.15 K (kcal/mol): -1648.778014973
Atomization enthalpy at 298.15 K (kcal/mol): -1657.667307467
Atomization free energy at 298.15 K (kcal/mol): -1534.919016959