Molecule SMILES: CCC1(C)C2C3NC3C12
Rotational constants A, B, C (GHz): 2.46316, 1.61411, 1.2073
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1134.6896
Zero-point vibrational energy (Hartree): 0.193664
Internal energy at 0 K (Hartree): -367.120698
Internal energy at 298.15 K (Hartree): -367.111884
Enthalpy at 298.15 K (Hartree): -367.110939
Free energy at 298.15 K (Hartree): -367.153769
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -2045.1221120081
Atomization energy at 298.15 K (kcal/mol): -2059.1444281221
Atomization enthalpy at 298.15 K (kcal/mol): -2071.591696646
Atomization free energy at 298.15 K (kcal/mol): -1896.5110380651