Molecule SMILES: CCOC(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 3.38064, 0.97517, 0.81676
Dipole moment mu (Debye): 1.7825
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1485.2565
Zero-point vibrational energy (Hartree): 0.180575
Internal energy at 0 K (Hartree): -424.263871
Internal energy at 298.15 K (Hartree): -424.253746
Enthalpy at 298.15 K (Hartree): -424.252801
Free energy at 298.15 K (Hartree): -424.299815
Heat capacity at 298.15 K (cal/mol K): 36.562
Atomization energy at 0 K (kcal/mol): -2010.5595437971
Atomization energy at 298.15 K (kcal/mol): -2022.870015359
Atomization enthalpy at 298.15 K (kcal/mol): -2034.724287878
Atomization free energy at 298.15 K (kcal/mol): -1870.232843672