Molecule SMILES: CC(=O)C1(O)CCOC1
Rotational constants A, B, C (GHz): 2.98547, 1.25597, 1.12853
Dipole moment mu (Debye): 1.5662
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1158.257
Zero-point vibrational energy (Hartree): 0.157975
Internal energy at 0 K (Hartree): -460.184978
Internal energy at 298.15 K (Hartree): -460.175812
Enthalpy at 298.15 K (Hartree): -460.174868
Free energy at 298.15 K (Hartree): -460.219319
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1824.7202434111
Atomization energy at 298.15 K (kcal/mol): -1835.8547631071
Atomization enthalpy at 298.15 K (kcal/mol): -1846.5236711251
Atomization free energy at 298.15 K (kcal/mol): -1696.502584459