Molecule SMILES: CC(=O)COCC1CO1
Rotational constants A, B, C (GHz): 2.38865, 1.17055, 0.96987
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1280.0415
Zero-point vibrational energy (Hartree): 0.155906
Internal energy at 0 K (Hartree): -460.138288
Internal energy at 298.15 K (Hartree): -460.128319
Enthalpy at 298.15 K (Hartree): -460.127375
Free energy at 298.15 K (Hartree): -460.174767
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1795.4218482011
Atomization energy at 298.15 K (kcal/mol): -1806.05247817
Atomization enthalpy at 298.15 K (kcal/mol): -1816.721386188
Atomization free energy at 298.15 K (kcal/mol): -1668.545803491