Molecule SMILES: c1c2c(n[nH]1)NCCN2
Rotational constants A, B, C (GHz): 3.49512, 1.59342, 1.1359
Dipole moment mu (Debye): 1.4378
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1034.5209
Zero-point vibrational energy (Hartree): 0.141243
Internal energy at 0 K (Hartree): -414.198198
Internal energy at 298.15 K (Hartree): -414.19101
Enthalpy at 298.15 K (Hartree): -414.190066
Free energy at 298.15 K (Hartree): -414.229585
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1648.28416539
Atomization energy at 298.15 K (kcal/mol): -1658.882164891
Atomization enthalpy at 298.15 K (kcal/mol): -1668.365080899
Atomization free energy at 298.15 K (kcal/mol): -1531.119449964