Molecule SMILES: CCC1(CO)COC1=O
Rotational constants A, B, C (GHz): 1.87303, 1.51858, 1.27918
Dipole moment mu (Debye): 3.2364
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1137.9056
Zero-point vibrational energy (Hartree): 0.158169
Internal energy at 0 K (Hartree): -460.187876
Internal energy at 298.15 K (Hartree): -460.178319
Enthalpy at 298.15 K (Hartree): -460.177375
Free energy at 298.15 K (Hartree): -460.222503
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -1826.5387644931
Atomization energy at 298.15 K (kcal/mol): -1837.42792817
Atomization enthalpy at 298.15 K (kcal/mol): -1848.096836188
Atomization free energy at 298.15 K (kcal/mol): -1698.500573115