Molecule SMILES: CCC1(CO)OC1C=O
Rotational constants A, B, C (GHz): 2.64445, 1.18257, 0.94045
Dipole moment mu (Debye): 2.6257
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1279.9297
Zero-point vibrational energy (Hartree): 0.156109
Internal energy at 0 K (Hartree): -460.14545
Internal energy at 298.15 K (Hartree): -460.135442
Enthalpy at 298.15 K (Hartree): -460.134498
Free energy at 298.15 K (Hartree): -460.181193
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1799.9160676591
Atomization energy at 298.15 K (kcal/mol): -1810.5222247771
Atomization enthalpy at 298.15 K (kcal/mol): -1821.1911327951
Atomization free energy at 298.15 K (kcal/mol): -1672.5781763251