Molecule SMILES: c1cn2c(c1N)NCC2
Rotational constants A, B, C (GHz): 3.07218, 1.6091, 1.08247
Dipole moment mu (Debye): 2.0673
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.1598
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1095.1447
Zero-point vibrational energy (Hartree): 0.151858
Internal energy at 0 K (Hartree): -398.148364
Internal energy at 298.15 K (Hartree): -398.140563
Enthalpy at 298.15 K (Hartree): -398.139619
Free energy at 298.15 K (Hartree): -398.18053
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1765.617053228
Atomization energy at 298.15 K (kcal/mol): -1776.719569965
Atomization enthalpy at 298.15 K (kcal/mol): -1786.795481978
Atomization free energy at 298.15 K (kcal/mol): -1642.563793346