Molecule SMILES: C#CC1C2CCC3C2N13
Rotational constants A, B, C (GHz): 2.88246, 1.67326, 1.49549
Dipole moment mu (Debye): 1.8871
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 956.3394
Zero-point vibrational energy (Hartree): 0.149392
Internal energy at 0 K (Hartree): -364.740039
Internal energy at 298.15 K (Hartree): -364.73287
Enthalpy at 298.15 K (Hartree): -364.731926
Free energy at 298.15 K (Hartree): -364.771334
Heat capacity at 298.15 K (cal/mol K): 29.319
Atomization energy at 0 K (kcal/mol): -1806.9404034051
Atomization energy at 298.15 K (kcal/mol): -1818.4407608481
Atomization enthalpy at 298.15 K (kcal/mol): -1828.516672861
Atomization free energy at 298.15 K (kcal/mol): -1683.9567970221