Molecule SMILES: CC1OC2(C)C(O)C12
Rotational constants A, B, C (GHz): 3.10074, 1.97903, 1.54106
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 901.8545
Zero-point vibrational energy (Hartree): 0.152498
Internal energy at 0 K (Hartree): -384.903606
Internal energy at 298.15 K (Hartree): -384.895543
Enthalpy at 298.15 K (Hartree): -384.894599
Free energy at 298.15 K (Hartree): -384.935359
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1688.6806847741
Atomization energy at 298.15 K (kcal/mol): -1699.618794153
Atomization enthalpy at 298.15 K (kcal/mol): -1709.695333675
Atomization free energy at 298.15 K (kcal/mol): -1568.222174607