Molecule SMILES: CC(O)C12CCC1C2O
Rotational constants A, B, C (GHz): 2.55021, 1.29652, 1.0825
Dipole moment mu (Debye): 0.9975
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1216.3646
Zero-point vibrational energy (Hartree): 0.181168
Internal energy at 0 K (Hartree): -424.192187
Internal energy at 298.15 K (Hartree): -424.182554
Enthalpy at 298.15 K (Hartree): -424.181609
Free energy at 298.15 K (Hartree): -424.226427
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1965.5771886411
Atomization energy at 298.15 K (kcal/mol): -1978.196394631
Atomization enthalpy at 298.15 K (kcal/mol): -1990.05066715
Atomization free energy at 298.15 K (kcal/mol): -1824.18121318