Molecule SMILES: CC1(CC2(C1)COC2)C
Rotational constants A, B, C (GHz): 3.58807, 1.04989, 0.9553
Dipole moment mu (Debye): 2.0352
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1345.1286
Zero-point vibrational energy (Hartree): 0.204568
Internal energy at 0 K (Hartree): -388.266742
Internal energy at 298.15 K (Hartree): -388.257308
Enthalpy at 298.15 K (Hartree): -388.256364
Free energy at 298.15 K (Hartree): -388.301175
Heat capacity at 298.15 K (cal/mol K): 36.095
Atomization energy at 0 K (kcal/mol): -2148.6943549851
Atomization energy at 298.15 K (kcal/mol): -2163.2161682631
Atomization enthalpy at 298.15 K (kcal/mol): -2176.257060301
Atomization free energy at 298.15 K (kcal/mol): -1994.3045506611