Molecule SMILES: c1cnc(=O)oc1
Rotational constants A, B, C (GHz): 5.88606, 3.00405, 1.98895
Dipole moment mu (Debye): 5.4728
Isotropic polarizability alpha (Bohr^3): 51.09
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 579.0954
Zero-point vibrational energy (Hartree): 0.068208
Internal energy at 0 K (Hartree): -359.361259
Internal energy at 298.15 K (Hartree): -359.356051
Enthalpy at 298.15 K (Hartree): -359.355107
Free energy at 298.15 K (Hartree): -359.390504
Heat capacity at 298.15 K (cal/mol K): 18.79
Atomization energy at 0 K (kcal/mol): -1104.6248004971
Atomization energy at 298.15 K (kcal/mol): -1110.244771101
Atomization enthalpy at 298.15 K (kcal/mol): -1115.577970092
Atomization free energy at 298.15 K (kcal/mol): -1038.209875446