Molecule SMILES: c1[nH]nc(n1)N2CCC2
Rotational constants A, B, C (GHz): 5.09807, 1.12078, 0.94745
Dipole moment mu (Debye): 1.5417
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1212.0264
Zero-point vibrational energy (Hartree): 0.139651
Internal energy at 0 K (Hartree): -414.193175
Internal energy at 298.15 K (Hartree): -414.185637
Enthalpy at 298.15 K (Hartree): -414.184693
Free energy at 298.15 K (Hartree): -414.225839
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1645.132187683
Atomization energy at 298.15 K (kcal/mol): -1655.510559034
Atomization enthalpy at 298.15 K (kcal/mol): -1664.993475042
Atomization free energy at 298.15 K (kcal/mol): -1528.76880125