Molecule SMILES: c1nc2n(n1)CCN2
Rotational constants A, B, C (GHz): 4.97782, 2.22981, 1.58209
Dipole moment mu (Debye): 4.2351
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 757.7676
Zero-point vibrational energy (Hartree): 0.112632
Internal energy at 0 K (Hartree): -374.923087
Internal energy at 298.15 K (Hartree): -374.917282
Enthalpy at 298.15 K (Hartree): -374.916338
Free energy at 298.15 K (Hartree): -374.953025
Heat capacity at 298.15 K (cal/mol K): 22.017
Atomization energy at 0 K (kcal/mol): -1379.840207753
Atomization energy at 298.15 K (kcal/mol): -1388.63976646
Atomization enthalpy at 298.15 K (kcal/mol): -1396.344321962
Atomization free energy at 298.15 K (kcal/mol): -1284.2643119631