Molecule SMILES: C#CC1NCC11CO1
Rotational constants A, B, C (GHz): 3.17337, 1.90549, 1.35261
Dipole moment mu (Debye): 0.6767
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 903.5724
Zero-point vibrational energy (Hartree): 0.117852
Internal energy at 0 K (Hartree): -362.571157
Internal energy at 298.15 K (Hartree): -362.563735
Enthalpy at 298.15 K (Hartree): -362.562791
Free energy at 298.15 K (Hartree): -362.602881
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1468.4802465661
Atomization energy at 298.15 K (kcal/mol): -1477.1549309821
Atomization enthalpy at 298.15 K (kcal/mol): -1485.452482489
Atomization free energy at 298.15 K (kcal/mol): -1368.007898049