Molecule SMILES: Cc1coc(n1)OC=O
Rotational constants A, B, C (GHz): 6.67694, 0.86907, 0.78437
Dipole moment mu (Debye): 4.2205
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1383.6827
Zero-point vibrational energy (Hartree): 0.099818
Internal energy at 0 K (Hartree): -473.874776
Internal energy at 298.15 K (Hartree): -473.866583
Enthalpy at 298.15 K (Hartree): -473.865639
Free energy at 298.15 K (Hartree): -473.908531
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1482.1467650771
Atomization energy at 298.15 K (kcal/mol): -1489.448459801
Atomization enthalpy at 298.15 K (kcal/mol): -1497.152387794
Atomization free energy at 298.15 K (kcal/mol): -1386.680683362