Molecule SMILES: c1c(nn2c1NCC2)N
Rotational constants A, B, C (GHz): 4.80277, 1.25528, 1.01512
Dipole moment mu (Debye): 3.0733
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1141.482
Zero-point vibrational energy (Hartree): 0.140674
Internal energy at 0 K (Hartree): -414.204033
Internal energy at 298.15 K (Hartree): -414.196609
Enthalpy at 298.15 K (Hartree): -414.195665
Free energy at 298.15 K (Hartree): -414.235705
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1651.945680405
Atomization energy at 298.15 K (kcal/mol): -1662.395587782
Atomization enthalpy at 298.15 K (kcal/mol): -1671.87850379
Atomization free energy at 298.15 K (kcal/mol): -1534.959805044