Molecule SMILES: C#CC1N2CC2C11CO1
Rotational constants A, B, C (GHz): 2.37775, 1.72914, 1.21278
Dipole moment mu (Debye): 2.4029
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1031.3434
Zero-point vibrational energy (Hartree): 0.122834
Internal energy at 0 K (Hartree): -400.633566
Internal energy at 298.15 K (Hartree): -400.625784
Enthalpy at 298.15 K (Hartree): -400.62484
Free energy at 298.15 K (Hartree): -400.665796
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1603.794404799
Atomization energy at 298.15 K (kcal/mol): -1613.1323662281
Atomization enthalpy at 298.15 K (kcal/mol): -1622.022286231
Atomization free energy at 298.15 K (kcal/mol): -1494.512457431