Molecule SMILES: CN1C2C3NC2(C)C13
Rotational constants A, B, C (GHz): 3.44512, 2.2376, 1.6432
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 838.9252
Zero-point vibrational energy (Hartree): 0.153443
Internal energy at 0 K (Hartree): -343.864878
Internal energy at 298.15 K (Hartree): -343.85753
Enthalpy at 298.15 K (Hartree): -343.856586
Free energy at 298.15 K (Hartree): -343.895992
Heat capacity at 298.15 K (cal/mol K): 28.72
Atomization energy at 0 K (kcal/mol): -1640.179259146
Atomization energy at 298.15 K (kcal/mol): -1651.56603746
Atomization enthalpy at 298.15 K (kcal/mol): -1661.642576982
Atomization free energy at 298.15 K (kcal/mol): -1519.215604234