Molecule SMILES: CC(=O)C12OC1CC=C2
Rotational constants A, B, C (GHz): 3.31958, 1.39474, 1.1115
Dipole moment mu (Debye): 2.4603
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1102.5753
Zero-point vibrational energy (Hartree): 0.134504
Internal energy at 0 K (Hartree): -421.837163
Internal energy at 298.15 K (Hartree): -421.828937
Enthalpy at 298.15 K (Hartree): -421.827992
Free energy at 298.15 K (Hartree): -421.870406
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1743.481673253
Atomization energy at 298.15 K (kcal/mol): -1753.42957343
Atomization enthalpy at 298.15 K (kcal/mol): -1762.911861929
Atomization free energy at 298.15 K (kcal/mol): -1628.2019948631