Molecule SMILES: CC1(CC#CC#N)CO1
Rotational constants A, B, C (GHz): 4.5472, 0.68432, 0.66725
Dipole moment mu (Debye): 5.9755
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1662.9379
Zero-point vibrational energy (Hartree): 0.122318
Internal energy at 0 K (Hartree): -400.720176
Internal energy at 298.15 K (Hartree): -400.710996
Enthalpy at 298.15 K (Hartree): -400.710051
Free energy at 298.15 K (Hartree): -400.755085
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1658.142959289
Atomization energy at 298.15 K (kcal/mol): -1666.6036631361
Atomization enthalpy at 298.15 K (kcal/mol): -1675.49295563
Atomization free energy at 298.15 K (kcal/mol): -1550.5421085321