Molecule SMILES: CC1(CC(=O)C=C1)C=O
Rotational constants A, B, C (GHz): 2.9108, 1.18692, 1.11631
Dipole moment mu (Debye): 3.0738
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1154.9665
Zero-point vibrational energy (Hartree): 0.13428
Internal energy at 0 K (Hartree): -421.872624
Internal energy at 298.15 K (Hartree): -421.863981
Enthalpy at 298.15 K (Hartree): -421.863036
Free energy at 298.15 K (Hartree): -421.906641
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1765.733769902
Atomization energy at 298.15 K (kcal/mol): -1775.4199988261
Atomization enthalpy at 298.15 K (kcal/mol): -1784.9022873251
Atomization free energy at 298.15 K (kcal/mol): -1650.939783478