Molecule SMILES: CC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 5.90105, 1.34119, 1.22882
Dipole moment mu (Debye): 1.3078
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1014.1136
Zero-point vibrational energy (Hartree): 0.141521
Internal energy at 0 K (Hartree): -326.65347
Internal energy at 298.15 K (Hartree): -326.645694
Enthalpy at 298.15 K (Hartree): -326.64475
Free energy at 298.15 K (Hartree): -326.685133
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1656.4656277321
Atomization energy at 298.15 K (kcal/mol): -1666.695906959
Atomization enthalpy at 298.15 K (kcal/mol): -1676.179450476
Atomization free energy at 298.15 K (kcal/mol): -1542.8400630661