Molecule SMILES: CC12CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.88697, 2.60449, 2.13663
Dipole moment mu (Debye): 1.7056
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 712.5228
Zero-point vibrational energy (Hartree): 0.143687
Internal energy at 0 K (Hartree): -326.642328
Internal energy at 298.15 K (Hartree): -326.636322
Enthalpy at 298.15 K (Hartree): -326.635378
Free energy at 298.15 K (Hartree): -326.671898
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1649.4739224541
Atomization energy at 298.15 K (kcal/mol): -1660.8148926111
Atomization enthalpy at 298.15 K (kcal/mol): -1670.298436128
Atomization free energy at 298.15 K (kcal/mol): -1534.5349814511