Molecule SMILES: c1nc([nH]n1)N2CC2
Rotational constants A, B, C (GHz): 6.36229, 1.55055, 1.36582
Dipole moment mu (Debye): 2.5227
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 877.3033
Zero-point vibrational energy (Hartree): 0.110508
Internal energy at 0 K (Hartree): -374.895204
Internal energy at 298.15 K (Hartree): -374.888743
Enthalpy at 298.15 K (Hartree): -374.887799
Free energy at 298.15 K (Hartree): -374.927173
Heat capacity at 298.15 K (cal/mol K): 23.462
Atomization energy at 0 K (kcal/mol): -1362.343374306
Atomization energy at 298.15 K (kcal/mol): -1370.731287109
Atomization enthalpy at 298.15 K (kcal/mol): -1378.435842611
Atomization free energy at 298.15 K (kcal/mol): -1268.041949295