Molecule SMILES: CC(=O)C1CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.82134, 1.049, 0.91827
Dipole moment mu (Debye): 4.9326
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1272.7001
Zero-point vibrational energy (Hartree): 0.134644
Internal energy at 0 K (Hartree): -421.883454
Internal energy at 298.15 K (Hartree): -421.87479
Enthalpy at 298.15 K (Hartree): -421.873845
Free energy at 298.15 K (Hartree): -421.917909
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1772.529692372
Atomization energy at 298.15 K (kcal/mol): -1782.2027436071
Atomization enthalpy at 298.15 K (kcal/mol): -1791.685032106
Atomization free energy at 298.15 K (kcal/mol): -1658.0105548901