Molecule SMILES: C1OC2C3CC(C3)OC12
Rotational constants A, B, C (GHz): 3.0462, 1.80491, 1.51618
Dipole moment mu (Debye): 1.2376
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 928.6626
Zero-point vibrational energy (Hartree): 0.162214
Internal energy at 0 K (Hartree): -422.992131
Internal energy at 298.15 K (Hartree): -422.985445
Enthalpy at 298.15 K (Hartree): -422.984501
Free energy at 298.15 K (Hartree): -423.023072
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1840.382868051
Atomization energy at 298.15 K (kcal/mol): -1853.0742375761
Atomization enthalpy at 298.15 K (kcal/mol): -1863.743145594
Atomization free energy at 298.15 K (kcal/mol): -1710.287702171