Molecule SMILES: Cc1coc(n1)C(=O)C
Rotational constants A, B, C (GHz): 4.1783, 1.08317, 0.86942
Dipole moment mu (Debye): 4.22
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1305.0592
Zero-point vibrational energy (Hartree): 0.122906
Internal energy at 0 K (Hartree): -437.945225
Internal energy at 298.15 K (Hartree): -437.936477
Enthalpy at 298.15 K (Hartree): -437.935532
Free energy at 298.15 K (Hartree): -437.979305
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1662.687379467
Atomization energy at 298.15 K (kcal/mol): -1671.4185396931
Atomization enthalpy at 298.15 K (kcal/mol): -1680.307832187
Atomization free energy at 298.15 K (kcal/mol): -1554.310300077