Molecule SMILES: CC1(C(=O)OCCO1)C
Rotational constants A, B, C (GHz): 2.19934, 1.7717, 1.28895
Dipole moment mu (Debye): 3.2876
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1058.4132
Zero-point vibrational energy (Hartree): 0.158396
Internal energy at 0 K (Hartree): -460.202752
Internal energy at 298.15 K (Hartree): -460.193883
Enthalpy at 298.15 K (Hartree): -460.192939
Free energy at 298.15 K (Hartree): -460.236125
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1835.8735883771
Atomization energy at 298.15 K (kcal/mol): -1847.1944782461
Atomization enthalpy at 298.15 K (kcal/mol): -1857.8633862641
Atomization free energy at 298.15 K (kcal/mol): -1707.0485007131