Molecule SMILES: CC12C3C4C3C1(C#C)N24
Rotational constants A, B, C (GHz): 2.90138, 1.7017, 1.28871
Dipole moment mu (Debye): 1.9648
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 994.8733
Zero-point vibrational energy (Hartree): 0.122244
Internal energy at 0 K (Hartree): -363.462265
Internal energy at 298.15 K (Hartree): -363.454583
Enthalpy at 298.15 K (Hartree): -363.453639
Free energy at 298.15 K (Hartree): -363.494094
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1632.9773383531
Atomization energy at 298.15 K (kcal/mol): -1642.3786781911
Atomization enthalpy at 298.15 K (kcal/mol): -1651.268598194
Atomization free energy at 298.15 K (kcal/mol): -1523.6997835481