Molecule SMILES: c1c(c(n[nH]1)N2CC2)N
Rotational constants A, B, C (GHz): 2.93014, 1.47361, 1.04586
Dipole moment mu (Debye): 1.508
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1127.2012
Zero-point vibrational energy (Hartree): 0.138343
Internal energy at 0 K (Hartree): -414.167307
Internal energy at 298.15 K (Hartree): -414.159032
Enthalpy at 298.15 K (Hartree): -414.158088
Free energy at 298.15 K (Hartree): -414.20098
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1628.899784871
Atomization energy at 298.15 K (kcal/mol): -1638.815682089
Atomization enthalpy at 298.15 K (kcal/mol): -1648.298598097
Atomization free energy at 298.15 K (kcal/mol): -1513.169555019