Molecule SMILES: CCC1=CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.00945, 1.25346, 0.95073
Dipole moment mu (Debye): 4.8017
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1395
Electronic spatial extent r2 (Bohr^2): 1235.5877
Zero-point vibrational energy (Hartree): 0.135096
Internal energy at 0 K (Hartree): -421.877933
Internal energy at 298.15 K (Hartree): -421.869242
Enthalpy at 298.15 K (Hartree): -421.868298
Free energy at 298.15 K (Hartree): -421.911887
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1769.0652151831
Atomization energy at 298.15 K (kcal/mol): -1778.7213236751
Atomization enthalpy at 298.15 K (kcal/mol): -1788.204239683
Atomization free energy at 298.15 K (kcal/mol): -1654.2316956921