Molecule SMILES: CC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 6.09629, 2.87836, 2.71506
Dipole moment mu (Debye): 2.0917
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 568.5598
Zero-point vibrational energy (Hartree): 0.113568
Internal energy at 0 K (Hartree): -287.315479
Internal energy at 298.15 K (Hartree): -287.309974
Enthalpy at 298.15 K (Hartree): -287.30903
Free energy at 298.15 K (Hartree): -287.344317
Heat capacity at 298.15 K (cal/mol K): 21.753
Atomization energy at 0 K (kcal/mol): -1348.563904175
Atomization energy at 298.15 K (kcal/mol): -1357.5529706001
Atomization enthalpy at 298.15 K (kcal/mol): -1365.258153611
Atomization free energy at 298.15 K (kcal/mol): -1255.663706761