Molecule SMILES: CC(C)C(O)C#CC#N
Rotational constants A, B, C (GHz): 3.44286, 0.7378, 0.62876
Dipole moment mu (Debye): 4.3652
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1729.3918
Zero-point vibrational energy (Hartree): 0.145168
Internal energy at 0 K (Hartree): -401.939284
Internal energy at 298.15 K (Hartree): -401.928974
Enthalpy at 298.15 K (Hartree): -401.92803
Free energy at 298.15 K (Hartree): -401.975066
Heat capacity at 298.15 K (cal/mol K): 36.511
Atomization energy at 0 K (kcal/mol): -1795.2925813471
Atomization energy at 298.15 K (kcal/mol): -1804.821305512
Atomization enthalpy at 298.15 K (kcal/mol): -1814.897217525
Atomization free energy at 298.15 K (kcal/mol): -1674.8685841751