Molecule SMILES: CCC12NC1CC2C#C
Rotational constants A, B, C (GHz): 1.97547, 1.64882, 1.08481
Dipole moment mu (Debye): 2.2009
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1196.3393
Zero-point vibrational energy (Hartree): 0.16979
Internal energy at 0 K (Hartree): -365.939263
Internal energy at 298.15 K (Hartree): -365.930075
Enthalpy at 298.15 K (Hartree): -365.929131
Free energy at 298.15 K (Hartree): -365.973219
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1931.612636507
Atomization energy at 298.15 K (kcal/mol): -1943.623158767
Atomization enthalpy at 298.15 K (kcal/mol): -1954.88506279
Atomization free energy at 298.15 K (kcal/mol): -1796.927869801