Molecule SMILES: C#CC12CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.767, 1.53497, 1.24359
Dipole moment mu (Debye): 0.9205
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 990.9023
Zero-point vibrational energy (Hartree): 0.123438
Internal energy at 0 K (Hartree): -363.450296
Internal energy at 298.15 K (Hartree): -363.443077
Enthalpy at 298.15 K (Hartree): -363.442133
Free energy at 298.15 K (Hartree): -363.481503
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1625.466683132
Atomization energy at 298.15 K (kcal/mol): -1635.1585596371
Atomization enthalpy at 298.15 K (kcal/mol): -1644.04847964
Atomization free energy at 298.15 K (kcal/mol): -1515.798817729