Molecule SMILES: OC12C3C1N1CC3N=C21
Rotational constants A, B, C (GHz): 3.76654, 1.88673, 1.71541
Dipole moment mu (Debye): 2.8744
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1198
Electronic spatial extent r2 (Bohr^2): 806.6963
Zero-point vibrational energy (Hartree): 0.113228
Internal energy at 0 K (Hartree): -416.642338
Internal energy at 298.15 K (Hartree): -416.636198
Enthalpy at 298.15 K (Hartree): -416.635254
Free energy at 298.15 K (Hartree): -416.672291
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1460.694742403
Atomization energy at 298.15 K (kcal/mol): -1470.1738933571
Atomization enthalpy at 298.15 K (kcal/mol): -1478.470817355
Atomization free energy at 298.15 K (kcal/mol): -1356.361331009