Molecule SMILES: Cc1c(=O)occn1
Rotational constants A, B, C (GHz): 3.33735, 2.43207, 1.41905
Dipole moment mu (Debye): 2.4644
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 815.074
Zero-point vibrational energy (Hartree): 0.095884
Internal energy at 0 K (Hartree): -398.651923
Internal energy at 298.15 K (Hartree): -398.64521
Enthalpy at 298.15 K (Hartree): -398.644265
Free energy at 298.15 K (Hartree): -398.682901
Heat capacity at 298.15 K (cal/mol K): 24.677
Atomization energy at 0 K (kcal/mol): -1382.828405611
Atomization energy at 298.15 K (kcal/mol): -1390.1702609111
Atomization enthalpy at 298.15 K (kcal/mol): -1397.281192899
Atomization free energy at 298.15 K (kcal/mol): -1295.00287348