Molecule SMILES: OC1CC23CC2(C1)OC3
Rotational constants A, B, C (GHz): 3.42949, 1.44208, 1.37231
Dipole moment mu (Debye): 1.8117
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1006.4755
Zero-point vibrational energy (Hartree): 0.160577
Internal energy at 0 K (Hartree): -422.976425
Internal energy at 298.15 K (Hartree): -422.968998
Enthalpy at 298.15 K (Hartree): -422.968054
Free energy at 298.15 K (Hartree): -423.007788
Heat capacity at 298.15 K (cal/mol K): 30.531
Atomization energy at 0 K (kcal/mol): -1830.5272116971
Atomization energy at 298.15 K (kcal/mol): -1842.7535970531
Atomization enthalpy at 298.15 K (kcal/mol): -1853.422505071
Atomization free energy at 298.15 K (kcal/mol): -1700.6968546151