Molecule SMILES: CC1=CC23CC2(CO3)C1
Rotational constants A, B, C (GHz): 3.62642, 1.34693, 1.2801
Dipole moment mu (Debye): 2.2827
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1076.5958
Zero-point vibrational energy (Hartree): 0.159812
Internal energy at 0 K (Hartree): -385.846077
Internal energy at 298.15 K (Hartree): -385.838472
Enthalpy at 298.15 K (Hartree): -385.837528
Free energy at 298.15 K (Hartree): -385.877751
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1885.408521328
Atomization energy at 298.15 K (kcal/mol): -1897.5238375911
Atomization enthalpy at 298.15 K (kcal/mol): -1908.192745609
Atomization free energy at 298.15 K (kcal/mol): -1756.0293432171