Molecule SMILES: c1coc(=O)nc1N
Rotational constants A, B, C (GHz): 3.94735, 2.04144, 1.34556
Dipole moment mu (Debye): 7.0037
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 826.7272
Zero-point vibrational energy (Hartree): 0.084898
Internal energy at 0 K (Hartree): -414.729823
Internal energy at 298.15 K (Hartree): -414.722901
Enthalpy at 298.15 K (Hartree): -414.721956
Free energy at 298.15 K (Hartree): -414.76131
Heat capacity at 298.15 K (cal/mol K): 24.965
Atomization energy at 0 K (kcal/mol): -1283.107185367
Atomization energy at 298.15 K (kcal/mol): -1289.428711033
Atomization enthalpy at 298.15 K (kcal/mol): -1295.946647016
Atomization free energy at 298.15 K (kcal/mol): -1201.978429284