Molecule SMILES: C1CC2(O1)C1C3OC3C21
Rotational constants A, B, C (GHz): 4.11977, 1.4065, 1.25017
Dipole moment mu (Debye): 0.6401
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1010.8971
Zero-point vibrational energy (Hartree): 0.135376
Internal energy at 0 K (Hartree): -421.713629
Internal energy at 298.15 K (Hartree): -421.706557
Enthalpy at 298.15 K (Hartree): -421.705613
Free energy at 298.15 K (Hartree): -421.74516
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1665.9629764471
Atomization energy at 298.15 K (kcal/mol): -1676.63502201
Atomization enthalpy at 298.15 K (kcal/mol): -1686.1179380181
Atomization free energy at 298.15 K (kcal/mol): -1549.609002649