Molecule SMILES: C1C2C3C4C5CC14C2N35
Rotational constants A, B, C (GHz): 3.22357, 2.42495, 1.98342
Dipole moment mu (Debye): 1.7127
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 776.2667
Zero-point vibrational energy (Hartree): 0.151299
Internal energy at 0 K (Hartree): -364.678077
Internal energy at 298.15 K (Hartree): -364.672693
Enthalpy at 298.15 K (Hartree): -364.671748
Free energy at 298.15 K (Hartree): -364.707312
Heat capacity at 298.15 K (cal/mol K): 24.732
Atomization energy at 0 K (kcal/mol): -1768.058690747
Atomization energy at 298.15 K (kcal/mol): -1780.6791517551
Atomization enthalpy at 298.15 K (kcal/mol): -1790.754436259
Atomization free energy at 298.15 K (kcal/mol): -1643.7824158241