Molecule SMILES: c1c2n(nc1N)CCC2
Rotational constants A, B, C (GHz): 4.63006, 1.23175, 0.9963
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1179.7931
Zero-point vibrational energy (Hartree): 0.152119
Internal energy at 0 K (Hartree): -398.166219
Internal energy at 298.15 K (Hartree): -398.158647
Enthalpy at 298.15 K (Hartree): -398.157703
Free energy at 298.15 K (Hartree): -398.198145
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1776.821226423
Atomization energy at 298.15 K (kcal/mol): -1788.067442721
Atomization enthalpy at 298.15 K (kcal/mol): -1798.143354734
Atomization free energy at 298.15 K (kcal/mol): -1653.617364381