Molecule SMILES: C1NC11C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.90073, 1.53314, 1.4149
Dipole moment mu (Debye): 2.6925
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 974.4804
Zero-point vibrational energy (Hartree): 0.162761
Internal energy at 0 K (Hartree): -381.97948
Internal energy at 298.15 K (Hartree): -381.972979
Enthalpy at 298.15 K (Hartree): -381.972034
Free energy at 298.15 K (Hartree): -382.010044
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1808.2449946161
Atomization energy at 298.15 K (kcal/mol): -1821.0524533061
Atomization enthalpy at 298.15 K (kcal/mol): -1831.720733815
Atomization free energy at 298.15 K (kcal/mol): -1677.809091349