Molecule SMILES: COC(C)C(=O)OC
Rotational constants A, B, C (GHz): 2.76385, 1.63874, 1.13633
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1090.4022
Zero-point vibrational energy (Hartree): 0.150708
Internal energy at 0 K (Hartree): -422.097621
Internal energy at 298.15 K (Hartree): -422.08777
Enthalpy at 298.15 K (Hartree): -422.086825
Free energy at 298.15 K (Hartree): -422.133206
Heat capacity at 298.15 K (cal/mol K): 33.108
Atomization energy at 0 K (kcal/mol): -1673.7509906461
Atomization energy at 298.15 K (kcal/mol): -1683.566486424
Atomization enthalpy at 298.15 K (kcal/mol): -1693.642398437
Atomization free energy at 298.15 K (kcal/mol): -1555.441071295