Molecule SMILES: CC(C)C12NC1C1NC21
Rotational constants A, B, C (GHz): 3.27206, 1.26999, 1.10207
Dipole moment mu (Debye): 2.9827
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1194.4477
Zero-point vibrational energy (Hartree): 0.181795
Internal energy at 0 K (Hartree): -383.163458
Internal energy at 298.15 K (Hartree): -383.154697
Enthalpy at 298.15 K (Hartree): -383.153753
Free energy at 298.15 K (Hartree): -383.196689
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1923.350225504
Atomization energy at 298.15 K (kcal/mol): -1936.5166193421
Atomization enthalpy at 298.15 K (kcal/mol): -1948.37151937
Atomization free energy at 298.15 K (kcal/mol): -1781.216926968