Molecule SMILES: Cc1coc(nc1=O)N
Rotational constants A, B, C (GHz): 3.26868, 1.41921, 0.99594
Dipole moment mu (Debye): 5.4994
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1128.1681
Zero-point vibrational energy (Hartree): 0.11332
Internal energy at 0 K (Hartree): -454.015623
Internal energy at 298.15 K (Hartree): -454.00745
Enthalpy at 298.15 K (Hartree): -454.006506
Free energy at 298.15 K (Hartree): -454.048287
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1558.2585867051
Atomization energy at 298.15 K (kcal/mol): -1566.461384353
Atomization enthalpy at 298.15 K (kcal/mol): -1574.758308351
Atomization free energy at 298.15 K (kcal/mol): -1455.370328538