Molecule SMILES: C#CC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.20403, 1.98551, 1.176
Dipole moment mu (Debye): 5.0298
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1001.3235
Zero-point vibrational energy (Hartree): 0.099249
Internal energy at 0 K (Hartree): -399.442962
Internal energy at 298.15 K (Hartree): -399.435323
Enthalpy at 298.15 K (Hartree): -399.434379
Free energy at 298.15 K (Hartree): -399.475001
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1484.5312992771
Atomization energy at 298.15 K (kcal/mol): -1492.181889005
Atomization enthalpy at 298.15 K (kcal/mol): -1499.885816998
Atomization free energy at 298.15 K (kcal/mol): -1388.5004594621