Molecule SMILES: CC12C3C4CC(N13)C24C
Rotational constants A, B, C (GHz): 2.62044, 1.9622, 1.4738
Dipole moment mu (Debye): 1.8858
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 981.7151
Zero-point vibrational energy (Hartree): 0.171266
Internal energy at 0 K (Hartree): -365.942815
Internal energy at 298.15 K (Hartree): -365.93506
Enthalpy at 298.15 K (Hartree): -365.934116
Free energy at 298.15 K (Hartree): -365.974429
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1933.8415484751
Atomization energy at 298.15 K (kcal/mol): -1946.7512911321
Atomization enthalpy at 298.15 K (kcal/mol): -1958.013195155
Atomization free energy at 298.15 K (kcal/mol): -1797.6871556911