Molecule SMILES: C1C=CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.98015, 2.28106, 1.37925
Dipole moment mu (Debye): 4.238
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 855.2242
Zero-point vibrational energy (Hartree): 0.106724
Internal energy at 0 K (Hartree): -382.575578
Internal energy at 298.15 K (Hartree): -382.568452
Enthalpy at 298.15 K (Hartree): -382.567508
Free energy at 298.15 K (Hartree): -382.607913
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1483.5254023501
Atomization energy at 298.15 K (kcal/mol): -1491.497276686
Atomization enthalpy at 298.15 K (kcal/mol): -1499.201832188
Atomization free energy at 298.15 K (kcal/mol): -1390.174025965