Molecule SMILES: CC(C)C12NC3C1NC23
Rotational constants A, B, C (GHz): 2.78208, 1.55753, 1.21007
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1107.5759
Zero-point vibrational energy (Hartree): 0.182992
Internal energy at 0 K (Hartree): -383.160111
Internal energy at 298.15 K (Hartree): -383.151691
Enthalpy at 298.15 K (Hartree): -383.150747
Free energy at 298.15 K (Hartree): -383.193209
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1921.249952881
Atomization energy at 298.15 K (kcal/mol): -1934.6303272881
Atomization enthalpy at 298.15 K (kcal/mol): -1946.485227316
Atomization free energy at 298.15 K (kcal/mol): -1779.0331956481