Molecule SMILES: c1coc(nc1=O)N
Rotational constants A, B, C (GHz): 4.01688, 2.02149, 1.34533
Dipole moment mu (Debye): 5.9358
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 826.4578
Zero-point vibrational energy (Hartree): 0.085575
Internal energy at 0 K (Hartree): -414.718535
Internal energy at 298.15 K (Hartree): -414.711985
Enthalpy at 298.15 K (Hartree): -414.711041
Free energy at 298.15 K (Hartree): -414.749231
Heat capacity at 298.15 K (cal/mol K): 24.496
Atomization energy at 0 K (kcal/mol): -1276.023863775
Atomization energy at 298.15 K (kcal/mol): -1282.578822789
Atomization enthalpy at 298.15 K (kcal/mol): -1289.097386281
Atomization free energy at 298.15 K (kcal/mol): -1194.398748073