Molecule SMILES: CC12C3C=C4CN(C13)C24
Rotational constants A, B, C (GHz): 3.58868, 1.82038, 1.6096
Dipole moment mu (Debye): 1.4456
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 894.3049
Zero-point vibrational energy (Hartree): 0.148604
Internal energy at 0 K (Hartree): -364.700206
Internal energy at 298.15 K (Hartree): -364.693328
Enthalpy at 298.15 K (Hartree): -364.692383
Free energy at 298.15 K (Hartree): -364.730835
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1781.944837408
Atomization energy at 298.15 K (kcal/mol): -1793.6277999701
Atomization enthalpy at 298.15 K (kcal/mol): -1803.703084474
Atomization free energy at 298.15 K (kcal/mol): -1658.5433100311