Molecule SMILES: CCC(=O)OC(C)C
Rotational constants A, B, C (GHz): 4.59083, 1.04378, 0.95333
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1323.8277
Zero-point vibrational energy (Hartree): 0.174071
Internal energy at 0 K (Hartree): -386.197733
Internal energy at 298.15 K (Hartree): -386.187694
Enthalpy at 298.15 K (Hartree): -386.18675
Free energy at 298.15 K (Hartree): -386.233754
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -1872.9054045031
Atomization energy at 298.15 K (kcal/mol): -1884.3806615861
Atomization enthalpy at 298.15 K (kcal/mol): -1895.6431931181
Atomization free energy at 298.15 K (kcal/mol): -1741.754140976