Molecule SMILES: CC1=CC23CCC2(C1)O3
Rotational constants A, B, C (GHz): 3.85762, 1.32128, 1.2163
Dipole moment mu (Debye): 2.2155
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1104.5834
Zero-point vibrational energy (Hartree): 0.159396
Internal energy at 0 K (Hartree): -385.8562
Internal energy at 298.15 K (Hartree): -385.848488
Enthalpy at 298.15 K (Hartree): -385.847543
Free energy at 298.15 K (Hartree): -385.887957
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1891.7607949351
Atomization energy at 298.15 K (kcal/mol): -1903.8089677351
Atomization enthalpy at 298.15 K (kcal/mol): -1914.477248244
Atomization free energy at 298.15 K (kcal/mol): -1762.433700071