Molecule SMILES: C#CC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 2.86123, 1.04749, 0.80778
Dipole moment mu (Debye): 5.3092
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1370.3815
Zero-point vibrational energy (Hartree): 0.122001
Internal energy at 0 K (Hartree): -400.693633
Internal energy at 298.15 K (Hartree): -400.684435
Enthalpy at 298.15 K (Hartree): -400.683491
Free energy at 298.15 K (Hartree): -400.728664
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1641.486987902
Atomization energy at 298.15 K (kcal/mol): -1649.9363965871
Atomization enthalpy at 298.15 K (kcal/mol): -1658.82631659
Atomization free energy at 298.15 K (kcal/mol): -1533.9626932431