Molecule SMILES: COC1CC(CO)C1C
Rotational constants A, B, C (GHz): 2.01244, 1.2323, 0.99116
Dipole moment mu (Debye): 0.7686
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1359.3471
Zero-point vibrational energy (Hartree): 0.204085
Internal energy at 0 K (Hartree): -425.400777
Internal energy at 298.15 K (Hartree): -425.390302
Enthalpy at 298.15 K (Hartree): -425.389358
Free energy at 298.15 K (Hartree): -425.436225
Heat capacity at 298.15 K (cal/mol K): 38.233
Atomization energy at 0 K (kcal/mol): -2096.1266710371
Atomization energy at 298.15 K (kcal/mol): -2109.9946199371
Atomization enthalpy at 298.15 K (kcal/mol): -2123.035511975
Atomization free energy at 298.15 K (kcal/mol): -1942.117764676