Molecule SMILES: C#CC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.57837, 1.78614, 1.69956
Dipole moment mu (Debye): 1.867
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 810.9969
Zero-point vibrational energy (Hartree): 0.119633
Internal energy at 0 K (Hartree): -325.413598
Internal energy at 298.15 K (Hartree): -325.407231
Enthalpy at 298.15 K (Hartree): -325.406286
Free energy at 298.15 K (Hartree): -325.443847
Heat capacity at 298.15 K (cal/mol K): 25.545
Atomization energy at 0 K (kcal/mol): -1506.286408798
Atomization energy at 298.15 K (kcal/mol): -1515.6237427181
Atomization enthalpy at 298.15 K (kcal/mol): -1523.920666716
Atomization free energy at 298.15 K (kcal/mol): -1405.1445081781