Molecule SMILES: CCOC(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.7827, 0.97906, 0.87199
Dipole moment mu (Debye): 1.8864
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1503.5934
Zero-point vibrational energy (Hartree): 0.202055
Internal energy at 0 K (Hartree): -425.481987
Internal energy at 298.15 K (Hartree): -425.470567
Enthalpy at 298.15 K (Hartree): -425.469623
Free energy at 298.15 K (Hartree): -425.52001
Heat capacity at 298.15 K (cal/mol K): 40.657
Atomization energy at 0 K (kcal/mol): -2147.0866769271
Atomization energy at 298.15 K (kcal/mol): -2160.3616298221
Atomization enthalpy at 298.15 K (kcal/mol): -2173.40252186
Atomization free energy at 298.15 K (kcal/mol): -1994.693606241