Molecule SMILES: C1CC(C=C1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.23306, 1.54088, 1.18955
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1090.7688
Zero-point vibrational energy (Hartree): 0.13421
Internal energy at 0 K (Hartree): -421.853785
Internal energy at 298.15 K (Hartree): -421.84504
Enthalpy at 298.15 K (Hartree): -421.844096
Free energy at 298.15 K (Hartree): -421.888382
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1753.9121278511
Atomization energy at 298.15 K (kcal/mol): -1763.5343508571
Atomization enthalpy at 298.15 K (kcal/mol): -1773.017266865
Atomization free energy at 298.15 K (kcal/mol): -1639.4820966471