Molecule SMILES: C1COCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.25872, 1.69211, 1.152
Dipole moment mu (Debye): 4.0009
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1071.8794
Zero-point vibrational energy (Hartree): 0.135746
Internal energy at 0 K (Hartree): -458.983041
Internal energy at 298.15 K (Hartree): -458.974714
Enthalpy at 298.15 K (Hartree): -458.97377
Free energy at 298.15 K (Hartree): -459.01653
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1698.3455783921
Atomization energy at 298.15 K (kcal/mol): -1708.2294726511
Atomization enthalpy at 298.15 K (kcal/mol): -1717.7123886591
Atomization free energy at 298.15 K (kcal/mol): -1582.964243544