Molecule SMILES: C1CC2COCC(O1)O2
Rotational constants A, B, C (GHz): 2.33676, 2.01575, 1.67952
Dipole moment mu (Debye): 1.3443
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 915.2791
Zero-point vibrational energy (Hartree): 0.16331
Internal energy at 0 K (Hartree): -460.166607
Internal energy at 298.15 K (Hartree): -460.159777
Enthalpy at 298.15 K (Hartree): -460.158833
Free energy at 298.15 K (Hartree): -460.197495
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1813.1922755721
Atomization energy at 298.15 K (kcal/mol): -1825.7926562921
Atomization enthalpy at 298.15 K (kcal/mol): -1836.4615643101
Atomization free energy at 298.15 K (kcal/mol): -1682.807828043