Molecule SMILES: CC(C)(C#CC#N)O
Rotational constants A, B, C (GHz): 4.7493, 0.91106, 0.905
Dipole moment mu (Debye): 5.9719
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1300.797
Zero-point vibrational energy (Hartree): 0.116011
Internal energy at 0 K (Hartree): -362.651824
Internal energy at 298.15 K (Hartree): -362.642743
Enthalpy at 298.15 K (Hartree): -362.641798
Free energy at 298.15 K (Hartree): -362.685403
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1519.099515069
Atomization energy at 298.15 K (kcal/mol): -1526.733162054
Atomization enthalpy at 298.15 K (kcal/mol): -1535.030086052
Atomization free energy at 298.15 K (kcal/mol): -1419.791195747