Molecule SMILES: CC1CC2(CC2O)CO1
Rotational constants A, B, C (GHz): 2.54335, 1.40202, 1.11499
Dipole moment mu (Debye): 2.4547
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1178.7283
Zero-point vibrational energy (Hartree): 0.182247
Internal energy at 0 K (Hartree): -424.216069
Internal energy at 298.15 K (Hartree): -424.206987
Enthalpy at 298.15 K (Hartree): -424.206043
Free energy at 298.15 K (Hartree): -424.250353
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1980.5633585791
Atomization energy at 298.15 K (kcal/mol): -1993.5283220281
Atomization enthalpy at 298.15 K (kcal/mol): -2005.3832220561
Atomization free energy at 298.15 K (kcal/mol): -1839.1949935141