Molecule SMILES: c1c([nH]nc1N2CC2)N
Rotational constants A, B, C (GHz): 5.26212, 1.00984, 0.8872
Dipole moment mu (Debye): 2.7702
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1293.2933
Zero-point vibrational energy (Hartree): 0.138126
Internal energy at 0 K (Hartree): -414.171539
Internal energy at 298.15 K (Hartree): -414.163206
Enthalpy at 298.15 K (Hartree): -414.162262
Free energy at 298.15 K (Hartree): -414.204787
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1631.555402959
Atomization energy at 298.15 K (kcal/mol): -1641.434904655
Atomization enthalpy at 298.15 K (kcal/mol): -1650.917820663
Atomization free energy at 298.15 K (kcal/mol): -1515.558481782