Molecule SMILES: CCC(CO)OC=O
Rotational constants A, B, C (GHz): 2.19377, 1.5649, 1.02793
Dipole moment mu (Debye): 3.1945
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1164.2598
Zero-point vibrational energy (Hartree): 0.151485
Internal energy at 0 K (Hartree): -422.100827
Internal energy at 298.15 K (Hartree): -422.091406
Enthalpy at 298.15 K (Hartree): -422.090462
Free energy at 298.15 K (Hartree): -422.135918
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1675.7627845
Atomization energy at 298.15 K (kcal/mol): -1685.848109148
Atomization enthalpy at 298.15 K (kcal/mol): -1695.9246486701
Atomization free energy at 298.15 K (kcal/mol): -1557.142875703