Molecule SMILES: C#CC1C2CN1CCO2
Rotational constants A, B, C (GHz): 3.81183, 1.28226, 1.17858
Dipole moment mu (Debye): 0.7982
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1087.7805
Zero-point vibrational energy (Hartree): 0.148848
Internal energy at 0 K (Hartree): -401.865571
Internal energy at 298.15 K (Hartree): -401.85802
Enthalpy at 298.15 K (Hartree): -401.857076
Free energy at 298.15 K (Hartree): -401.897351
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1749.03701043
Atomization energy at 298.15 K (kcal/mol): -1760.2970319261
Atomization enthalpy at 298.15 K (kcal/mol): -1770.372943939
Atomization free energy at 298.15 K (kcal/mol): -1626.1017222401