Molecule SMILES: C#CC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.78172, 1.52296, 1.45937
Dipole moment mu (Debye): 1.4291
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 866.3181
Zero-point vibrational energy (Hartree): 0.119005
Internal energy at 0 K (Hartree): -325.385638
Internal energy at 298.15 K (Hartree): -325.37931
Enthalpy at 298.15 K (Hartree): -325.378365
Free energy at 298.15 K (Hartree): -325.415936
Heat capacity at 298.15 K (cal/mol K): 25.139
Atomization energy at 0 K (kcal/mol): -1488.741257158
Atomization energy at 298.15 K (kcal/mol): -1498.103063929
Atomization enthalpy at 298.15 K (kcal/mol): -1506.399987927
Atomization free energy at 298.15 K (kcal/mol): -1387.630104479