Molecule SMILES: Cc1coc(=O)cn1
Rotational constants A, B, C (GHz): 5.6961, 1.60263, 1.26049
Dipole moment mu (Debye): 3.4851
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 903.1626
Zero-point vibrational energy (Hartree): 0.095789
Internal energy at 0 K (Hartree): -398.648158
Internal energy at 298.15 K (Hartree): -398.641403
Enthalpy at 298.15 K (Hartree): -398.640459
Free energy at 298.15 K (Hartree): -398.679205
Heat capacity at 298.15 K (cal/mol K): 24.768
Atomization energy at 0 K (kcal/mol): -1380.4658342261
Atomization energy at 298.15 K (kcal/mol): -1387.781334148
Atomization enthalpy at 298.15 K (kcal/mol): -1394.8928936451
Atomization free energy at 298.15 K (kcal/mol): -1292.683600216