Molecule SMILES: CC1C(=O)C=C(C)C1=O
Rotational constants A, B, C (GHz): 2.44598, 1.54887, 0.99766
Dipole moment mu (Debye): 2.0488
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1171.3948
Zero-point vibrational energy (Hartree): 0.134492
Internal energy at 0 K (Hartree): -421.896264
Internal energy at 298.15 K (Hartree): -421.887238
Enthalpy at 298.15 K (Hartree): -421.886294
Free energy at 298.15 K (Hartree): -421.93056
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1780.568082662
Atomization energy at 298.15 K (kcal/mol): -1790.0139756391
Atomization enthalpy at 298.15 K (kcal/mol): -1799.496891647
Atomization free energy at 298.15 K (kcal/mol): -1665.949171249