Molecule SMILES: CC12C3CN1CC23C#C
Rotational constants A, B, C (GHz): 2.82485, 1.51448, 1.27978
Dipole moment mu (Debye): 1.1091
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1055.9247
Zero-point vibrational energy (Hartree): 0.147067
Internal energy at 0 K (Hartree): -364.711506
Internal energy at 298.15 K (Hartree): -364.703419
Enthalpy at 298.15 K (Hartree): -364.702475
Free energy at 298.15 K (Hartree): -364.743758
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1789.035689108
Atomization energy at 298.15 K (kcal/mol): -1799.959993289
Atomization enthalpy at 298.15 K (kcal/mol): -1810.035905302
Atomization free energy at 298.15 K (kcal/mol): -1666.6526088381