Molecule SMILES: C1NC11CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.61314, 1.5579, 1.40783
Dipole moment mu (Debye): 2.6121
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 975.0942
Zero-point vibrational energy (Hartree): 0.162549
Internal energy at 0 K (Hartree): -382.002938
Internal energy at 298.15 K (Hartree): -381.996216
Enthalpy at 298.15 K (Hartree): -381.995272
Free energy at 298.15 K (Hartree): -382.033817
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1822.965100738
Atomization energy at 298.15 K (kcal/mol): -1835.633879939
Atomization enthalpy at 298.15 K (kcal/mol): -1846.302787957
Atomization free energy at 298.15 K (kcal/mol): -1692.726862806