Molecule SMILES: OC12C3C4C(C13)N4C2=N
Rotational constants A, B, C (GHz): 2.87401, 2.21769, 1.51937
Dipole moment mu (Debye): 2.0445
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 844.933
Zero-point vibrational energy (Hartree): 0.113676
Internal energy at 0 K (Hartree): -416.738157
Internal energy at 298.15 K (Hartree): -416.731621
Enthalpy at 298.15 K (Hartree): -416.730677
Free energy at 298.15 K (Hartree): -416.768716
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1520.8220272741
Atomization energy at 298.15 K (kcal/mol): -1530.052684664
Atomization enthalpy at 298.15 K (kcal/mol): -1538.349608662
Atomization free energy at 298.15 K (kcal/mol): -1416.868886334