Molecule SMILES: c1c2c(c[nH]1)NCCN2
Rotational constants A, B, C (GHz): 3.45509, 1.54995, 1.1094
Dipole moment mu (Debye): 0.6433
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1069.2245
Zero-point vibrational energy (Hartree): 0.152595
Internal energy at 0 K (Hartree): -398.150406
Internal energy at 298.15 K (Hartree): -398.143068
Enthalpy at 298.15 K (Hartree): -398.142124
Free energy at 298.15 K (Hartree): -398.181879
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1766.898426606
Atomization energy at 298.15 K (kcal/mol): -1778.2914800101
Atomization enthalpy at 298.15 K (kcal/mol): -1788.367392023
Atomization free energy at 298.15 K (kcal/mol): -1643.410302987