Molecule SMILES: c1coc(=O)n1CCO
Rotational constants A, B, C (GHz): 3.0288, 1.25809, 0.94635
Dipole moment mu (Debye): 4.6681
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1193.8239
Zero-point vibrational energy (Hartree): 0.124661
Internal energy at 0 K (Hartree): -475.066217
Internal energy at 298.15 K (Hartree): -475.057843
Enthalpy at 298.15 K (Hartree): -475.056899
Free energy at 298.15 K (Hartree): -475.100151
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1601.935095632
Atomization energy at 298.15 K (kcal/mol): -1610.9003167151
Atomization enthalpy at 298.15 K (kcal/mol): -1619.790236718
Atomization free energy at 298.15 K (kcal/mol): -1493.210376256