Molecule SMILES: c1c2c(ncn1)CCN2
Rotational constants A, B, C (GHz): 3.80128, 1.59064, 1.14447
Dipole moment mu (Debye): 3.8873
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1016.16
Zero-point vibrational energy (Hartree): 0.129376
Internal energy at 0 K (Hartree): -396.992054
Internal energy at 298.15 K (Hartree): -396.985542
Enthalpy at 298.15 K (Hartree): -396.984598
Free energy at 298.15 K (Hartree): -397.022893
Heat capacity at 298.15 K (cal/mol K): 25.88
Atomization energy at 0 K (kcal/mol): -1667.873741352
Atomization energy at 298.15 K (kcal/mol): -1678.008011702
Atomization enthalpy at 298.15 K (kcal/mol): -1686.897931705
Atomization free energy at 298.15 K (kcal/mol): -1557.358738799