Molecule SMILES: CC1CC2(C)OCC2O1
Rotational constants A, B, C (GHz): 2.60728, 1.55521, 1.391
Dipole moment mu (Debye): 1.0673
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1066.6154
Zero-point vibrational energy (Hartree): 0.182439
Internal energy at 0 K (Hartree): -424.228458
Internal energy at 298.15 K (Hartree): -424.219887
Enthalpy at 298.15 K (Hartree): -424.218943
Free energy at 298.15 K (Hartree): -424.261184
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1988.3375675801
Atomization energy at 298.15 K (kcal/mol): -2001.6231881281
Atomization enthalpy at 298.15 K (kcal/mol): -2013.4780881561
Atomization free energy at 298.15 K (kcal/mol): -1845.9915434931