Molecule SMILES: CNc1coc(n1)O
Rotational constants A, B, C (GHz): 6.91221, 1.29348, 1.1009
Dipole moment mu (Debye): 2.1537
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1024.1983
Zero-point vibrational energy (Hartree): 0.107847
Internal energy at 0 K (Hartree): -415.884014
Internal energy at 298.15 K (Hartree): -415.876507
Enthalpy at 298.15 K (Hartree): -415.875563
Free energy at 298.15 K (Hartree): -415.915725
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1379.520805672
Atomization energy at 298.15 K (kcal/mol): -1387.252344061
Atomization enthalpy at 298.15 K (kcal/mol): -1394.956899563
Atomization free energy at 298.15 K (kcal/mol): -1285.161649833