Molecule SMILES: CC(C)(C)OCC=O
Rotational constants A, B, C (GHz): 4.10287, 0.97625, 0.96245
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1309.5908
Zero-point vibrational energy (Hartree): 0.17199
Internal energy at 0 K (Hartree): -386.149455
Internal energy at 298.15 K (Hartree): -386.139216
Enthalpy at 298.15 K (Hartree): -386.138272
Free energy at 298.15 K (Hartree): -386.185667
Heat capacity at 298.15 K (cal/mol K): 35.847
Atomization energy at 0 K (kcal/mol): -1842.610525001
Atomization energy at 298.15 K (kcal/mol): -1853.960280284
Atomization enthalpy at 298.15 K (kcal/mol): -1865.222811816
Atomization free energy at 298.15 K (kcal/mol): -1711.5791156931