Molecule SMILES: CC12OC1C(=O)CC=C2
Rotational constants A, B, C (GHz): 2.75018, 1.57819, 1.19251
Dipole moment mu (Debye): 2.795
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1059.6806
Zero-point vibrational energy (Hartree): 0.135275
Internal energy at 0 K (Hartree): -421.844054
Internal energy at 298.15 K (Hartree): -421.83615
Enthalpy at 298.15 K (Hartree): -421.835206
Free energy at 298.15 K (Hartree): -421.87633
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1747.8058377721
Atomization energy at 298.15 K (kcal/mol): -1757.955795847
Atomization enthalpy at 298.15 K (kcal/mol): -1767.4387118551
Atomization free energy at 298.15 K (kcal/mol): -1631.919358179