Molecule SMILES: CC(=O)N1C=CCC1=O
Rotational constants A, B, C (GHz): 2.78739, 1.55008, 1.00859
Dipole moment mu (Debye): 5.489
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1129.4986
Zero-point vibrational energy (Hartree): 0.123508
Internal energy at 0 K (Hartree): -437.956106
Internal energy at 298.15 K (Hartree): -437.947832
Enthalpy at 298.15 K (Hartree): -437.946888
Free energy at 298.15 K (Hartree): -437.989516
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1669.515304896
Atomization energy at 298.15 K (kcal/mol): -1678.5439043881
Atomization enthalpy at 298.15 K (kcal/mol): -1687.433824391
Atomization free energy at 298.15 K (kcal/mol): -1560.717794476