Molecule SMILES: CC12OC3C1C2(C)C3O
Rotational constants A, B, C (GHz): 2.70688, 1.70509, 1.228
Dipole moment mu (Debye): 0.5792
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1053.0549
Zero-point vibrational energy (Hartree): 0.157323
Internal energy at 0 K (Hartree): -422.963607
Internal energy at 298.15 K (Hartree): -422.954917
Enthalpy at 298.15 K (Hartree): -422.953973
Free energy at 298.15 K (Hartree): -422.996238
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1822.4838013351
Atomization energy at 298.15 K (kcal/mol): -1833.9176428241
Atomization enthalpy at 298.15 K (kcal/mol): -1844.586550842
Atomization free energy at 298.15 K (kcal/mol): -1693.449125665