Molecule SMILES: CC12OC1C(O)C1CC21
Rotational constants A, B, C (GHz): 2.77886, 1.64738, 1.28488
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1035.5409
Zero-point vibrational energy (Hartree): 0.159457
Internal energy at 0 K (Hartree): -423.004383
Internal energy at 298.15 K (Hartree): -422.996385
Enthalpy at 298.15 K (Hartree): -422.99544
Free energy at 298.15 K (Hartree): -423.036445
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1848.0711083191
Atomization energy at 298.15 K (kcal/mol): -1859.9391860361
Atomization enthalpy at 298.15 K (kcal/mol): -1870.607466545
Atomization free energy at 298.15 K (kcal/mol): -1718.679380028