Molecule SMILES: CC(C)(C(=O)C=O)OC
Rotational constants A, B, C (GHz): 2.02533, 1.49742, 1.11649
Dipole moment mu (Debye): 2.1758
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1183.2679
Zero-point vibrational energy (Hartree): 0.153648
Internal energy at 0 K (Hartree): -460.168648
Internal energy at 298.15 K (Hartree): -460.157783
Enthalpy at 298.15 K (Hartree): -460.156839
Free energy at 298.15 K (Hartree): -460.204975
Heat capacity at 298.15 K (cal/mol K): 37.599
Atomization energy at 0 K (kcal/mol): -1814.4730214411
Atomization energy at 298.15 K (kcal/mol): -1824.5414033461
Atomization enthalpy at 298.15 K (kcal/mol): -1835.210311364
Atomization free energy at 298.15 K (kcal/mol): -1687.5015953631