Molecule SMILES: CC(C)C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 3.44355, 1.32874, 1.22334
Dipole moment mu (Debye): 2.1024
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1116.2273
Zero-point vibrational energy (Hartree): 0.169889
Internal energy at 0 K (Hartree): -365.893327
Internal energy at 298.15 K (Hartree): -365.885068
Enthalpy at 298.15 K (Hartree): -365.884123
Free energy at 298.15 K (Hartree): -365.926186
Heat capacity at 298.15 K (cal/mol K): 32.214
Atomization energy at 0 K (kcal/mol): -1902.7873830831
Atomization energy at 298.15 K (kcal/mol): -1915.3808612041
Atomization enthalpy at 298.15 K (kcal/mol): -1926.642137718
Atomization free energy at 298.15 K (kcal/mol): -1767.414239004