Molecule SMILES: CC#CC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.42064, 0.98848, 0.95243
Dipole moment mu (Debye): 1.7667
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1313.6589
Zero-point vibrational energy (Hartree): 0.147806
Internal energy at 0 K (Hartree): -364.718105
Internal energy at 298.15 K (Hartree): -364.709926
Enthalpy at 298.15 K (Hartree): -364.708982
Free energy at 298.15 K (Hartree): -364.752568
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1793.176620999
Atomization energy at 298.15 K (kcal/mol): -1804.0431943521
Atomization enthalpy at 298.15 K (kcal/mol): -1814.119106365
Atomization free energy at 298.15 K (kcal/mol): -1672.1809631281