Molecule SMILES: C1OC2C3NC4C3NC124
Rotational constants A, B, C (GHz): 2.99045, 2.15807, 1.72596
Dipole moment mu (Debye): 1.6444
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 825.4705
Zero-point vibrational energy (Hartree): 0.139883
Internal energy at 0 K (Hartree): -417.882309
Internal energy at 298.15 K (Hartree): -417.876438
Enthalpy at 298.15 K (Hartree): -417.875494
Free energy at 298.15 K (Hartree): -417.912199
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1610.9360847281
Atomization energy at 298.15 K (kcal/mol): -1622.3611410911
Atomization enthalpy at 298.15 K (kcal/mol): -1631.844057099
Atomization free energy at 298.15 K (kcal/mol): -1493.192178495