Molecule SMILES: CC(=O)C1COCCN1
Rotational constants A, B, C (GHz): 3.24938, 1.10816, 0.94857
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1295.2345
Zero-point vibrational energy (Hartree): 0.171538
Internal energy at 0 K (Hartree): -440.297416
Internal energy at 298.15 K (Hartree): -440.288494
Enthalpy at 298.15 K (Hartree): -440.28755
Free energy at 298.15 K (Hartree): -440.331446
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1883.0051618581
Atomization energy at 298.15 K (kcal/mol): -1895.181346494
Atomization enthalpy at 298.15 K (kcal/mol): -1906.443250517
Atomization free energy at 298.15 K (kcal/mol): -1747.8547834741