Molecule SMILES: C1CC2(O1)C1C3OC1C23
Rotational constants A, B, C (GHz): 5.10824, 1.27467, 1.18407
Dipole moment mu (Debye): 2.6229
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1045.1493
Zero-point vibrational energy (Hartree): 0.135959
Internal energy at 0 K (Hartree): -421.705831
Internal energy at 298.15 K (Hartree): -421.698993
Enthalpy at 298.15 K (Hartree): -421.698049
Free energy at 298.15 K (Hartree): -421.737444
Heat capacity at 298.15 K (cal/mol K): 27.081
Atomization energy at 0 K (kcal/mol): -1661.0696612651
Atomization energy at 298.15 K (kcal/mol): -1671.888543934
Atomization enthalpy at 298.15 K (kcal/mol): -1681.3714599421
Atomization free energy at 298.15 K (kcal/mol): -1544.767143205