Molecule SMILES: C#CCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.35098, 1.0916, 1.02876
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1197.9083
Zero-point vibrational energy (Hartree): 0.147786
Internal energy at 0 K (Hartree): -364.705417
Internal energy at 298.15 K (Hartree): -364.69773
Enthalpy at 298.15 K (Hartree): -364.696786
Free energy at 298.15 K (Hartree): -364.738007
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1785.2147868071
Atomization energy at 298.15 K (kcal/mol): -1796.3900945881
Atomization enthalpy at 298.15 K (kcal/mol): -1806.466006601
Atomization free energy at 298.15 K (kcal/mol): -1663.0438045791