Molecule SMILES: C1N2C3CC4C=CC13C24
Rotational constants A, B, C (GHz): 3.2222, 2.18998, 1.75459
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 828.8461
Zero-point vibrational energy (Hartree): 0.151778
Internal energy at 0 K (Hartree): -364.725839
Internal energy at 298.15 K (Hartree): -364.720157
Enthalpy at 298.15 K (Hartree): -364.719213
Free energy at 298.15 K (Hartree): -364.755358
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1798.029775605
Atomization energy at 298.15 K (kcal/mol): -1810.463238931
Atomization enthalpy at 298.15 K (kcal/mol): -1820.539150944
Atomization free energy at 298.15 K (kcal/mol): -1673.931713238