Molecule SMILES: CC1(O)C2CC1OCC2
Rotational constants A, B, C (GHz): 2.63783, 1.62353, 1.52813
Dipole moment mu (Debye): 1.8003
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1010.0042
Zero-point vibrational energy (Hartree): 0.184322
Internal energy at 0 K (Hartree): -424.219798
Internal energy at 298.15 K (Hartree): -424.211889
Enthalpy at 298.15 K (Hartree): -424.210944
Free energy at 298.15 K (Hartree): -424.251426
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1982.9033396401
Atomization energy at 298.15 K (kcal/mol): -1996.6043711461
Atomization enthalpy at 298.15 K (kcal/mol): -2008.458643665
Atomization free energy at 298.15 K (kcal/mol): -1839.868310671