Molecule SMILES: C#CC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.93185, 1.57398, 1.38526
Dipole moment mu (Debye): 1.1951
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 935.6538
Zero-point vibrational energy (Hartree): 0.124978
Internal energy at 0 K (Hartree): -363.479175
Internal energy at 298.15 K (Hartree): -363.472613
Enthalpy at 298.15 K (Hartree): -363.471669
Free energy at 298.15 K (Hartree): -363.50986
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1643.588515543
Atomization energy at 298.15 K (kcal/mol): -1653.6926654611
Atomization enthalpy at 298.15 K (kcal/mol): -1662.582585464
Atomization free energy at 298.15 K (kcal/mol): -1533.5930904421