Molecule SMILES: Cc1coc(c1C=O)C
Rotational constants A, B, C (GHz): 2.17104, 1.68699, 0.96064
Dipole moment mu (Debye): 2.7733
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1193.6742
Zero-point vibrational energy (Hartree): 0.134648
Internal energy at 0 K (Hartree): -421.886194
Internal energy at 298.15 K (Hartree): -421.877208
Enthalpy at 298.15 K (Hartree): -421.876264
Free energy at 298.15 K (Hartree): -421.920047
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1774.2490670321
Atomization energy at 298.15 K (kcal/mol): -1783.720060369
Atomization enthalpy at 298.15 K (kcal/mol): -1793.202976377
Atomization free energy at 298.15 K (kcal/mol): -1659.352169132