Molecule SMILES: c1c2n(nn1)CCCN2
Rotational constants A, B, C (GHz): 3.5748, 1.59875, 1.15317
Dipole moment mu (Debye): 6.2156
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1025.2982
Zero-point vibrational energy (Hartree): 0.140571
Internal energy at 0 K (Hartree): -414.19524
Internal energy at 298.15 K (Hartree): -414.188131
Enthalpy at 298.15 K (Hartree): -414.187186
Free energy at 298.15 K (Hartree): -414.226905
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1646.427993768
Atomization energy at 298.15 K (kcal/mol): -1657.07556648
Atomization enthalpy at 298.15 K (kcal/mol): -1666.557854979
Atomization free energy at 298.15 K (kcal/mol): -1529.437725844