Molecule SMILES: c1c(c([nH]n1)N)N2CC2
Rotational constants A, B, C (GHz): 3.03296, 1.35939, 1.01465
Dipole moment mu (Debye): 2.1687
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1159.8593
Zero-point vibrational energy (Hartree): 0.138478
Internal energy at 0 K (Hartree): -414.164536
Internal energy at 298.15 K (Hartree): -414.156399
Enthalpy at 298.15 K (Hartree): -414.155455
Free energy at 298.15 K (Hartree): -414.197826
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1627.160957432
Atomization energy at 298.15 K (kcal/mol): -1637.163450892
Atomization enthalpy at 298.15 K (kcal/mol): -1646.6463669
Atomization free energy at 298.15 K (kcal/mol): -1511.190391633