Molecule SMILES: CC1C2OC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.89029, 1.58282, 1.28674
Dipole moment mu (Debye): 2.1949
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1037.4689
Zero-point vibrational energy (Hartree): 0.160179
Internal energy at 0 K (Hartree): -422.960127
Internal energy at 298.15 K (Hartree): -422.952506
Enthalpy at 298.15 K (Hartree): -422.951562
Free energy at 298.15 K (Hartree): -422.991734
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1820.3000700151
Atomization energy at 298.15 K (kcal/mol): -1832.4047186251
Atomization enthalpy at 298.15 K (kcal/mol): -1843.073626643
Atomization free energy at 298.15 K (kcal/mol): -1690.622825129