Molecule SMILES: CC12OC1(C)C(O)C=C2
Rotational constants A, B, C (GHz): 2.42462, 1.68926, 1.24217
Dipole moment mu (Debye): 2.3465
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1070.8747
Zero-point vibrational energy (Hartree): 0.157274
Internal energy at 0 K (Hartree): -423.023654
Internal energy at 298.15 K (Hartree): -423.01465
Enthalpy at 298.15 K (Hartree): -423.013706
Free energy at 298.15 K (Hartree): -423.056757
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1860.1638342581
Atomization energy at 298.15 K (kcal/mol): -1871.4006379211
Atomization enthalpy at 298.15 K (kcal/mol): -1882.069545939
Atomization free energy at 298.15 K (kcal/mol): -1731.425342836