Molecule SMILES: CCOC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.51084, 0.97619, 0.8248
Dipole moment mu (Debye): 2.0811
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1440.1134
Zero-point vibrational energy (Hartree): 0.156533
Internal energy at 0 K (Hartree): -460.18625
Internal energy at 298.15 K (Hartree): -460.176297
Enthalpy at 298.15 K (Hartree): -460.175353
Free energy at 298.15 K (Hartree): -460.221954
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1825.518434859
Atomization energy at 298.15 K (kcal/mol): -1836.159104972
Atomization enthalpy at 298.15 K (kcal/mol): -1846.82801299
Atomization free energy at 298.15 K (kcal/mol): -1698.156070674