Molecule SMILES: C1NC11CN2CCC12
Rotational constants A, B, C (GHz): 4.3134, 1.79883, 1.56046
Dipole moment mu (Debye): 2.3043
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 868.496
Zero-point vibrational energy (Hartree): 0.155769
Internal energy at 0 K (Hartree): -343.904609
Internal energy at 298.15 K (Hartree): -343.897788
Enthalpy at 298.15 K (Hartree): -343.896844
Free energy at 298.15 K (Hartree): -343.935754
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1665.110819225
Atomization energy at 298.15 K (kcal/mol): -1676.828294782
Atomization enthalpy at 298.15 K (kcal/mol): -1686.904834304
Atomization free energy at 298.15 K (kcal/mol): -1544.166617092