Molecule SMILES: CC12C3CN1C(C#C)C23
Rotational constants A, B, C (GHz): 2.94373, 1.51082, 1.24486
Dipole moment mu (Debye): 1.8777
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1060.269
Zero-point vibrational energy (Hartree): 0.14695
Internal energy at 0 K (Hartree): -364.703236
Internal energy at 298.15 K (Hartree): -364.695241
Enthalpy at 298.15 K (Hartree): -364.694297
Free energy at 298.15 K (Hartree): -364.735462
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1783.846189678
Atomization energy at 298.15 K (kcal/mol): -1794.8282246871
Atomization enthalpy at 298.15 K (kcal/mol): -1804.9041367
Atomization free energy at 298.15 K (kcal/mol): -1661.446794174