Molecule SMILES: Cc1coc(n1)C=O
Rotational constants A, B, C (GHz): 7.04127, 1.31959, 1.11903
Dipole moment mu (Debye): 3.6216
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1001.4822
Zero-point vibrational energy (Hartree): 0.095391
Internal energy at 0 K (Hartree): -398.646755
Internal energy at 298.15 K (Hartree): -398.639649
Enthalpy at 298.15 K (Hartree): -398.638705
Free energy at 298.15 K (Hartree): -398.678418
Heat capacity at 298.15 K (cal/mol K): 24.849
Atomization energy at 0 K (kcal/mol): -1379.5854390991
Atomization energy at 298.15 K (kcal/mol): -1386.6806833621
Atomization enthalpy at 298.15 K (kcal/mol): -1393.792242859
Atomization free energy at 298.15 K (kcal/mol): -1292.189750633