Molecule SMILES: C#CC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 4.50402, 1.17018, 1.06263
Dipole moment mu (Debye): 1.3967
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1138.3411
Zero-point vibrational energy (Hartree): 0.124836
Internal energy at 0 K (Hartree): -400.717473
Internal energy at 298.15 K (Hartree): -400.709974
Enthalpy at 298.15 K (Hartree): -400.70903
Free energy at 298.15 K (Hartree): -400.749845
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1656.446802462
Atomization energy at 298.15 K (kcal/mol): -1665.962348938
Atomization enthalpy at 298.15 K (kcal/mol): -1674.852268941
Atomization free energy at 298.15 K (kcal/mol): -1547.253961372