Molecule SMILES: CC1CN2N=C(C)N=C12
Rotational constants A, B, C (GHz): 4.54941, 1.14548, 0.97249
Dipole moment mu (Debye): 3.1807
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1248.6906
Zero-point vibrational energy (Hartree): 0.148893
Internal energy at 0 K (Hartree): -398.131319
Internal energy at 298.15 K (Hartree): -398.122881
Enthalpy at 298.15 K (Hartree): -398.121937
Free energy at 298.15 K (Hartree): -398.164999
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1754.921162323
Atomization energy at 298.15 K (kcal/mol): -1765.623955827
Atomization enthalpy at 298.15 K (kcal/mol): -1775.69986784
Atomization free energy at 298.15 K (kcal/mol): -1632.8179510671