Molecule SMILES: CC(=O)CCC1COC1
Rotational constants A, B, C (GHz): 4.66227, 0.64593, 0.6019
Dipole moment mu (Debye): 3.0499
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1860.345
Zero-point vibrational energy (Hartree): 0.180253
Internal energy at 0 K (Hartree): -424.22748
Internal energy at 298.15 K (Hartree): -424.217266
Enthalpy at 298.15 K (Hartree): -424.216322
Free energy at 298.15 K (Hartree): -424.265251
Heat capacity at 298.15 K (cal/mol K): 35.053
Atomization energy at 0 K (kcal/mol): -1987.7238637781
Atomization energy at 298.15 K (kcal/mol): -1999.978487039
Atomization enthalpy at 298.15 K (kcal/mol): -2011.833387067
Atomization free energy at 298.15 K (kcal/mol): -1848.543622596