Molecule SMILES: Cc1c(n[nH]n1)N2CC2
Rotational constants A, B, C (GHz): 2.95431, 1.4645, 1.03877
Dipole moment mu (Debye): 1.2991
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1135.9523
Zero-point vibrational energy (Hartree): 0.137621
Internal energy at 0 K (Hartree): -414.167697
Internal energy at 298.15 K (Hartree): -414.159421
Enthalpy at 298.15 K (Hartree): -414.158476
Free energy at 298.15 K (Hartree): -414.201479
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1629.144513381
Atomization energy at 298.15 K (kcal/mol): -1639.05978309
Atomization enthalpy at 298.15 K (kcal/mol): -1648.542071589
Atomization free energy at 298.15 K (kcal/mol): -1513.48268201