Molecule SMILES: C#CC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 2.07331, 1.35986, 0.85939
Dipole moment mu (Debye): 5.133
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1285.4875
Zero-point vibrational energy (Hartree): 0.122023
Internal energy at 0 K (Hartree): -400.699154
Internal energy at 298.15 K (Hartree): -400.689959
Enthalpy at 298.15 K (Hartree): -400.689014
Free energy at 298.15 K (Hartree): -400.73408
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1644.9514650911
Atomization energy at 298.15 K (kcal/mol): -1653.402756303
Atomization enthalpy at 298.15 K (kcal/mol): -1662.292048797
Atomization free energy at 298.15 K (kcal/mol): -1537.3612819871