Molecule SMILES: C1C=CCC1=O
Rotational constants A, B, C (GHz): 7.38256, 3.60727, 2.49744
Dipole moment mu (Debye): 2.5958
Isotropic polarizability alpha (Bohr^3): 50.91
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 502.2039
Zero-point vibrational energy (Hartree): 0.096841
Internal energy at 0 K (Hartree): -269.263802
Internal energy at 298.15 K (Hartree): -269.258575
Enthalpy at 298.15 K (Hartree): -269.257631
Free energy at 298.15 K (Hartree): -269.292553
Heat capacity at 298.15 K (cal/mol K): 19.177
Atomization energy at 0 K (kcal/mol): -1232.255111025
Atomization energy at 298.15 K (kcal/mol): -1239.640891955
Atomization enthalpy at 298.15 K (kcal/mol): -1246.160710465
Atomization free energy at 298.15 K (kcal/mol): -1155.165002866