Molecule SMILES: C#CC1CC2CC3C2N13
Rotational constants A, B, C (GHz): 3.14415, 1.5557, 1.47682
Dipole moment mu (Debye): 1.6452
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 968.4128
Zero-point vibrational energy (Hartree): 0.149204
Internal energy at 0 K (Hartree): -364.738734
Internal energy at 298.15 K (Hartree): -364.731603
Enthalpy at 298.15 K (Hartree): -364.730659
Free energy at 298.15 K (Hartree): -364.770067
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1806.1215041601
Atomization energy at 298.15 K (kcal/mol): -1817.6457069451
Atomization enthalpy at 298.15 K (kcal/mol): -1827.721618958
Atomization free energy at 298.15 K (kcal/mol): -1683.1617431191