Molecule SMILES: C1N2CC3N=COCC123
Rotational constants A, B, C (GHz): 3.12478, 1.84062, 1.3505
Dipole moment mu (Debye): 2.2513
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 938.8103
Zero-point vibrational energy (Hartree): 0.139005
Internal energy at 0 K (Hartree): -417.968121
Internal energy at 298.15 K (Hartree): -417.96137
Enthalpy at 298.15 K (Hartree): -417.960426
Free energy at 298.15 K (Hartree): -417.999204
Heat capacity at 298.15 K (cal/mol K): 26.933
Atomization energy at 0 K (kcal/mol): -1664.783887036
Atomization energy at 298.15 K (kcal/mol): -1675.656735479
Atomization enthalpy at 298.15 K (kcal/mol): -1685.139651487
Atomization free energy at 298.15 K (kcal/mol): -1547.78859904