Molecule SMILES: N=C1CC2=C(N1)C=CO2
Rotational constants A, B, C (GHz): 4.91346, 1.29909, 1.03588
Dipole moment mu (Debye): 2.8097
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1079.0325
Zero-point vibrational energy (Hartree): 0.115407
Internal energy at 0 K (Hartree): -416.833386
Internal energy at 298.15 K (Hartree): -416.826511
Enthalpy at 298.15 K (Hartree): -416.825567
Free energy at 298.15 K (Hartree): -416.864632
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1580.579081835
Atomization energy at 298.15 K (kcal/mol): -1589.597013674
Atomization enthalpy at 298.15 K (kcal/mol): -1597.893937672
Atomization free energy at 298.15 K (kcal/mol): -1477.057039578