Molecule SMILES: c1nc([nH]n1)NC2CC2
Rotational constants A, B, C (GHz): 5.36445, 0.98728, 0.86455
Dipole moment mu (Debye): 4.1995
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1308.8072
Zero-point vibrational energy (Hartree): 0.139182
Internal energy at 0 K (Hartree): -414.195148
Internal energy at 298.15 K (Hartree): -414.187356
Enthalpy at 298.15 K (Hartree): -414.186411
Free energy at 298.15 K (Hartree): -414.22816
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1646.37026294
Atomization energy at 298.15 K (kcal/mol): -1656.5892470051
Atomization enthalpy at 298.15 K (kcal/mol): -1666.071535504
Atomization free energy at 298.15 K (kcal/mol): -1530.225249639