Molecule SMILES: CC12NC1CCNC2=O
Rotational constants A, B, C (GHz): 2.35204, 1.87779, 1.21245
Dipole moment mu (Debye): 3.5277
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1055.2738
Zero-point vibrational energy (Hartree): 0.161921
Internal energy at 0 K (Hartree): -419.238325
Internal energy at 298.15 K (Hartree): -419.230234
Enthalpy at 298.15 K (Hartree): -419.22929
Free energy at 298.15 K (Hartree): -419.270585
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1833.996708958
Atomization energy at 298.15 K (kcal/mol): -1845.805800829
Atomization enthalpy at 298.15 K (kcal/mol): -1856.474708847
Atomization free energy at 298.15 K (kcal/mol): -1704.369037283