Molecule SMILES: CC12C3CN4C1C4(C)C23
Rotational constants A, B, C (GHz): 2.85341, 1.70246, 1.4187
Dipole moment mu (Debye): 1.579
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1021.4787
Zero-point vibrational energy (Hartree): 0.171557
Internal energy at 0 K (Hartree): -365.970914
Internal energy at 298.15 K (Hartree): -365.963135
Enthalpy at 298.15 K (Hartree): -365.962191
Free energy at 298.15 K (Hartree): -366.002584
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1951.473923866
Atomization energy at 298.15 K (kcal/mol): -1964.3686063071
Atomization enthalpy at 298.15 K (kcal/mol): -1975.63051033
Atomization free energy at 298.15 K (kcal/mol): -1815.3546715861