Molecule SMILES: c1c2n(nn1)CCNC2
Rotational constants A, B, C (GHz): 3.59783, 1.56321, 1.1362
Dipole moment mu (Debye): 4.3482
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1032.1488
Zero-point vibrational energy (Hartree): 0.141297
Internal energy at 0 K (Hartree): -414.190206
Internal energy at 298.15 K (Hartree): -414.183402
Enthalpy at 298.15 K (Hartree): -414.182458
Free energy at 298.15 K (Hartree): -414.221562
Heat capacity at 298.15 K (cal/mol K): 26.58
Atomization energy at 0 K (kcal/mol): -1643.269113462
Atomization energy at 298.15 K (kcal/mol): -1654.108076419
Atomization enthalpy at 298.15 K (kcal/mol): -1663.590992427
Atomization free energy at 298.15 K (kcal/mol): -1526.084945257