Molecule SMILES: c1cnc([nH]1)N2CCC2
Rotational constants A, B, C (GHz): 4.96651, 1.11385, 0.94458
Dipole moment mu (Debye): 3.4788
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1235.7505
Zero-point vibrational energy (Hartree): 0.150744
Internal energy at 0 K (Hartree): -398.145529
Internal energy at 298.15 K (Hartree): -398.137725
Enthalpy at 298.15 K (Hartree): -398.136781
Free energy at 298.15 K (Hartree): -398.178518
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1763.838065213
Atomization energy at 298.15 K (kcal/mol): -1774.938699423
Atomization enthalpy at 298.15 K (kcal/mol): -1785.014611436
Atomization free energy at 298.15 K (kcal/mol): -1641.301245238