Molecule SMILES: CC12OC(C)(C=C1)C2O
Rotational constants A, B, C (GHz): 2.39568, 1.64005, 1.45489
Dipole moment mu (Debye): 1.7367
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1032.985
Zero-point vibrational energy (Hartree): 0.156599
Internal energy at 0 K (Hartree): -422.990953
Internal energy at 298.15 K (Hartree): -422.981996
Enthalpy at 298.15 K (Hartree): -422.981051
Free energy at 298.15 K (Hartree): -423.023769
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1839.6436624491
Atomization energy at 298.15 K (kcal/mol): -1850.909959035
Atomization enthalpy at 298.15 K (kcal/mol): -1861.578239544
Atomization free energy at 298.15 K (kcal/mol): -1710.7250759441