Molecule SMILES: c1cn2c(n1)NCC2=O
Rotational constants A, B, C (GHz): 3.28823, 1.79595, 1.17228
Dipole moment mu (Debye): 2.0124
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 958.4555
Zero-point vibrational energy (Hartree): 0.104673
Internal energy at 0 K (Hartree): -432.933548
Internal energy at 298.15 K (Hartree): -432.927006
Enthalpy at 298.15 K (Hartree): -432.926061
Free energy at 298.15 K (Hartree): -432.964514
Heat capacity at 298.15 K (cal/mol K): 25.388
Atomization energy at 0 K (kcal/mol): -1494.827466949
Atomization energy at 298.15 K (kcal/mol): -1503.165179032
Atomization enthalpy at 298.15 K (kcal/mol): -1510.868479516
Atomization free energy at 298.15 K (kcal/mol): -1397.507096139