Molecule SMILES: CC1OCC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.23903, 1.99487, 1.31751
Dipole moment mu (Debye): 1.2727
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1045.198
Zero-point vibrational energy (Hartree): 0.18272
Internal energy at 0 K (Hartree): -424.222299
Internal energy at 298.15 K (Hartree): -424.213977
Enthalpy at 298.15 K (Hartree): -424.213033
Free energy at 298.15 K (Hartree): -424.25449
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1984.4727396491
Atomization energy at 298.15 K (kcal/mol): -1997.914609938
Atomization enthalpy at 298.15 K (kcal/mol): -2009.769509966
Atomization free energy at 298.15 K (kcal/mol): -1841.790998247