Molecule SMILES: OC12C3C1N1C3CN=C21
Rotational constants A, B, C (GHz): 3.50787, 1.92825, 1.58769
Dipole moment mu (Debye): 2.8368
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 835.3978
Zero-point vibrational energy (Hartree): 0.113524
Internal energy at 0 K (Hartree): -416.67022
Internal energy at 298.15 K (Hartree): -416.664011
Enthalpy at 298.15 K (Hartree): -416.663067
Free energy at 298.15 K (Hartree): -416.700336
Heat capacity at 298.15 K (cal/mol K): 26.049
Atomization energy at 0 K (kcal/mol): -1478.190948341
Atomization energy at 298.15 K (kcal/mol): -1487.6268011741
Atomization enthalpy at 298.15 K (kcal/mol): -1495.923725172
Atomization free energy at 298.15 K (kcal/mol): -1373.959820914