Molecule SMILES: c1c2c([nH]n1)NCCN2
Rotational constants A, B, C (GHz): 3.51031, 1.5787, 1.13002
Dipole moment mu (Debye): 3.53
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1037.1106
Zero-point vibrational energy (Hartree): 0.141765
Internal energy at 0 K (Hartree): -414.196001
Internal energy at 298.15 K (Hartree): -414.189023
Enthalpy at 298.15 K (Hartree): -414.188079
Free energy at 298.15 K (Hartree): -414.227214
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1646.905528117
Atomization energy at 298.15 K (kcal/mol): -1657.6353045081
Atomization enthalpy at 298.15 K (kcal/mol): -1667.118220516
Atomization free energy at 298.15 K (kcal/mol): -1529.631626125