Molecule SMILES: CC(=O)C1CCOCO1
Rotational constants A, B, C (GHz): 3.30787, 1.16396, 0.91617
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1268.7634
Zero-point vibrational energy (Hartree): 0.158792
Internal energy at 0 K (Hartree): -460.18513
Internal energy at 298.15 K (Hartree): -460.176364
Enthalpy at 298.15 K (Hartree): -460.17542
Free energy at 298.15 K (Hartree): -460.219962
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1824.8156247791
Atomization energy at 298.15 K (kcal/mol): -1836.2011480751
Atomization enthalpy at 298.15 K (kcal/mol): -1846.870056093
Atomization free energy at 298.15 K (kcal/mol): -1696.9060727461