Molecule SMILES: CN1CC1(C)C#CC#C
Rotational constants A, B, C (GHz): 4.25616, 0.72186, 0.6892
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 98.46
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1682.5454
Zero-point vibrational energy (Hartree): 0.144113
Internal energy at 0 K (Hartree): -364.72803
Internal energy at 298.15 K (Hartree): -364.718071
Enthalpy at 298.15 K (Hartree): -364.717127
Free energy at 298.15 K (Hartree): -364.762872
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -1799.404647824
Atomization energy at 298.15 K (kcal/mol): -1809.1542551571
Atomization enthalpy at 298.15 K (kcal/mol): -1819.23016717
Atomization free energy at 298.15 K (kcal/mol): -1678.646815864