Molecule SMILES: CC1(C)C2CN1C2C#C
Rotational constants A, B, C (GHz): 2.97026, 1.45048, 1.1131
Dipole moment mu (Debye): 1.6419
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1142.0651
Zero-point vibrational energy (Hartree): 0.169417
Internal energy at 0 K (Hartree): -365.887165
Internal energy at 298.15 K (Hartree): -365.878197
Enthalpy at 298.15 K (Hartree): -365.877252
Free energy at 298.15 K (Hartree): -365.920494
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1898.920672625
Atomization energy at 298.15 K (kcal/mol): -1911.0692468651
Atomization enthalpy at 298.15 K (kcal/mol): -1922.330523379
Atomization free energy at 298.15 K (kcal/mol): -1763.8424577761