Molecule SMILES: CC12OC(C)(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.07606, 1.59125, 1.49487
Dipole moment mu (Debye): 1.4224
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 999.1062
Zero-point vibrational energy (Hartree): 0.157974
Internal energy at 0 K (Hartree): -385.876335
Internal energy at 298.15 K (Hartree): -385.868379
Enthalpy at 298.15 K (Hartree): -385.867435
Free energy at 298.15 K (Hartree): -385.907876
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1904.39568865
Atomization energy at 298.15 K (kcal/mol): -1916.290749254
Atomization enthalpy at 298.15 K (kcal/mol): -1926.959657272
Atomization free energy at 298.15 K (kcal/mol): -1774.933051842