Molecule SMILES: CC12OC(C=C1)C2(C)C
Rotational constants A, B, C (GHz): 2.11238, 1.89945, 1.57804
Dipole moment mu (Debye): 1.6872
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1016.1521
Zero-point vibrational energy (Hartree): 0.180663
Internal energy at 0 K (Hartree): -387.056122
Internal energy at 298.15 K (Hartree): -387.04733
Enthalpy at 298.15 K (Hartree): -387.046385
Free energy at 298.15 K (Hartree): -387.088494
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -2016.8710293191
Atomization energy at 298.15 K (kcal/mol): -2030.018597887
Atomization enthalpy at 298.15 K (kcal/mol): -2041.872870406
Atomization free energy at 298.15 K (kcal/mol): -1874.558890718