Molecule SMILES: CN1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.65715, 1.95873, 1.35232
Dipole moment mu (Debye): 1.2761
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 941.1591
Zero-point vibrational energy (Hartree): 0.115236
Internal energy at 0 K (Hartree): -325.417913
Internal energy at 298.15 K (Hartree): -325.409429
Enthalpy at 298.15 K (Hartree): -325.408485
Free energy at 298.15 K (Hartree): -325.450306
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1508.994110133
Atomization energy at 298.15 K (kcal/mol): -1517.0030075
Atomization enthalpy at 298.15 K (kcal/mol): -1525.300559007
Atomization free energy at 298.15 K (kcal/mol): -1409.197588809