Molecule SMILES: CC12OC1C(C)(C)C=C2
Rotational constants A, B, C (GHz): 2.95194, 1.33387, 1.26877
Dipole moment mu (Debye): 1.7559
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1146.6119
Zero-point vibrational energy (Hartree): 0.180734
Internal energy at 0 K (Hartree): -387.094875
Internal energy at 298.15 K (Hartree): -387.085778
Enthalpy at 298.15 K (Hartree): -387.084834
Free energy at 298.15 K (Hartree): -387.127778
Heat capacity at 298.15 K (cal/mol K): 35.758
Atomization energy at 0 K (kcal/mol): -2041.1888855961
Atomization energy at 298.15 K (kcal/mol): -2054.145063919
Atomization enthalpy at 298.15 K (kcal/mol): -2065.999963947
Atomization free energy at 298.15 K (kcal/mol): -1899.209954274