Molecule SMILES: OC1CC2(O)C3CC1C23
Rotational constants A, B, C (GHz): 2.9798, 1.57115, 1.24989
Dipole moment mu (Debye): 1.2192
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1029.9929
Zero-point vibrational energy (Hartree): 0.160338
Internal energy at 0 K (Hartree): -422.996275
Internal energy at 298.15 K (Hartree): -422.988577
Enthalpy at 298.15 K (Hartree): -422.987633
Free energy at 298.15 K (Hartree): -423.027898
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1842.9832653471
Atomization energy at 298.15 K (kcal/mol): -1855.0395957641
Atomization enthalpy at 298.15 K (kcal/mol): -1865.708503782
Atomization free energy at 298.15 K (kcal/mol): -1713.316060605