Molecule SMILES: c1[nH]nc(n1)N2CC2
Rotational constants A, B, C (GHz): 6.19878, 1.60427, 1.34617
Dipole moment mu (Debye): 2.5674
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 876.708
Zero-point vibrational energy (Hartree): 0.110342
Internal energy at 0 K (Hartree): -374.893162
Internal energy at 298.15 K (Hartree): -374.886708
Enthalpy at 298.15 K (Hartree): -374.885764
Free energy at 298.15 K (Hartree): -374.92436
Heat capacity at 298.15 K (cal/mol K): 23.666
Atomization energy at 0 K (kcal/mol): -1361.062000928
Atomization energy at 298.15 K (kcal/mol): -1369.454306294
Atomization enthalpy at 298.15 K (kcal/mol): -1377.158861796
Atomization free energy at 298.15 K (kcal/mol): -1266.276766478