Molecule SMILES: CC1(C)OC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.50338, 1.39073, 1.19079
Dipole moment mu (Debye): 0.4784
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1171.9076
Zero-point vibrational energy (Hartree): 0.179538
Internal energy at 0 K (Hartree): -424.203441
Internal energy at 298.15 K (Hartree): -424.193732
Enthalpy at 298.15 K (Hartree): -424.192787
Free energy at 298.15 K (Hartree): -424.237588
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -1972.6391749271
Atomization energy at 298.15 K (kcal/mol): -1985.210690233
Atomization enthalpy at 298.15 K (kcal/mol): -1997.064962752
Atomization free energy at 298.15 K (kcal/mol): -1831.184841129