Molecule SMILES: CC12OC3(C)C1COC23
Rotational constants A, B, C (GHz): 2.36548, 1.95363, 1.3893
Dipole moment mu (Debye): 1.2586
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1003.589
Zero-point vibrational energy (Hartree): 0.158144
Internal energy at 0 K (Hartree): -422.978807
Internal energy at 298.15 K (Hartree): -422.970681
Enthalpy at 298.15 K (Hartree): -422.969737
Free energy at 298.15 K (Hartree): -423.010957
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1832.0219381351
Atomization energy at 298.15 K (kcal/mol): -1843.8096947
Atomization enthalpy at 298.15 K (kcal/mol): -1854.478602718
Atomization free energy at 298.15 K (kcal/mol): -1702.685430636