Molecule SMILES: CCC1(CO)OC1CO
Rotational constants A, B, C (GHz): 2.67198, 0.98725, 0.83273
Dipole moment mu (Debye): 1.01
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1454.5087
Zero-point vibrational energy (Hartree): 0.180324
Internal energy at 0 K (Hartree): -461.335253
Internal energy at 298.15 K (Hartree): -461.324738
Enthalpy at 298.15 K (Hartree): -461.323794
Free energy at 298.15 K (Hartree): -461.371549
Heat capacity at 298.15 K (cal/mol K): 37.795
Atomization energy at 0 K (kcal/mol): -1918.6765384721
Atomization energy at 298.15 K (kcal/mol): -1930.7416540151
Atomization enthalpy at 298.15 K (kcal/mol): -1942.5965540431
Atomization free energy at 298.15 K (kcal/mol): -1778.3146978431