Molecule SMILES: CC1(CCOC(=O)O1)C
Rotational constants A, B, C (GHz): 2.52261, 1.46658, 1.17702
Dipole moment mu (Debye): 5.8353
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1122.0441
Zero-point vibrational energy (Hartree): 0.158561
Internal energy at 0 K (Hartree): -460.223458
Internal energy at 298.15 K (Hartree): -460.21461
Enthalpy at 298.15 K (Hartree): -460.213666
Free energy at 298.15 K (Hartree): -460.257787
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1848.8667897311
Atomization energy at 298.15 K (kcal/mol): -1860.200857289
Atomization enthalpy at 298.15 K (kcal/mol): -1870.8697653071
Atomization free energy at 298.15 K (kcal/mol): -1720.6416006711