Molecule SMILES: CC12C3CC4C3C1(C)N24
Rotational constants A, B, C (GHz): 2.64035, 1.9526, 1.45246
Dipole moment mu (Debye): 1.6193
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 988.4495
Zero-point vibrational energy (Hartree): 0.171207
Internal energy at 0 K (Hartree): -365.944034
Internal energy at 298.15 K (Hartree): -365.936256
Enthalpy at 298.15 K (Hartree): -365.935312
Free energy at 298.15 K (Hartree): -365.975711
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1934.606481946
Atomization energy at 298.15 K (kcal/mol): -1947.5017918961
Atomization enthalpy at 298.15 K (kcal/mol): -1958.763695919
Atomization free energy at 298.15 K (kcal/mol): -1798.4916222291