Molecule SMILES: CCC(C)OC(=O)C=O
Rotational constants A, B, C (GHz): 2.22678, 1.06746, 0.86659
Dipole moment mu (Debye): 2.0214
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1424.9605
Zero-point vibrational energy (Hartree): 0.155484
Internal energy at 0 K (Hartree): -460.207372
Internal energy at 298.15 K (Hartree): -460.196941
Enthalpy at 298.15 K (Hartree): -460.195996
Free energy at 298.15 K (Hartree): -460.243975
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -1838.7726799571
Atomization energy at 298.15 K (kcal/mol): -1849.113400768
Atomization enthalpy at 298.15 K (kcal/mol): -1859.781681277
Atomization free energy at 298.15 K (kcal/mol): -1711.974446363