Molecule SMILES: CC(C)c1cnccn1
Rotational constants A, B, C (GHz): 3.44861, 1.12432, 1.04033
Dipole moment mu (Debye): 0.6852
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1247.2922
Zero-point vibrational energy (Hartree): 0.160663
Internal energy at 0 K (Hartree): -382.129096
Internal energy at 298.15 K (Hartree): -382.120564
Enthalpy at 298.15 K (Hartree): -382.11962
Free energy at 298.15 K (Hartree): -382.163145
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1902.13038116
Atomization energy at 298.15 K (kcal/mol): -1913.6633690711
Atomization enthalpy at 298.15 K (kcal/mol): -1924.332277089
Atomization free energy at 298.15 K (kcal/mol): -1773.881346758