Molecule SMILES: CC12OC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.45441, 1.81115, 1.50738
Dipole moment mu (Debye): 3.665
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 833.49
Zero-point vibrational energy (Hartree): 0.106525
Internal energy at 0 K (Hartree): -382.544641
Internal energy at 298.15 K (Hartree): -382.537812
Enthalpy at 298.15 K (Hartree): -382.536868
Free energy at 298.15 K (Hartree): -382.57545
Heat capacity at 298.15 K (cal/mol K): 25.872
Atomization energy at 0 K (kcal/mol): -1464.1121564171
Atomization energy at 298.15 K (kcal/mol): -1472.270400926
Atomization enthalpy at 298.15 K (kcal/mol): -1479.974956428
Atomization free energy at 298.15 K (kcal/mol): -1369.803201298