Molecule SMILES: C1C=CCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.31293, 1.7023, 1.04741
Dipole moment mu (Debye): 3.232
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1093.9644
Zero-point vibrational energy (Hartree): 0.12613
Internal energy at 0 K (Hartree): -437.960464
Internal energy at 298.15 K (Hartree): -437.952849
Enthalpy at 298.15 K (Hartree): -437.951905
Free energy at 298.15 K (Hartree): -437.992905
Heat capacity at 298.15 K (cal/mol K): 28.926
Atomization energy at 0 K (kcal/mol): -1672.2499891181
Atomization energy at 298.15 K (kcal/mol): -1681.6921170411
Atomization enthalpy at 298.15 K (kcal/mol): -1690.582037044
Atomization free energy at 298.15 K (kcal/mol): -1562.8444224771