Molecule SMILES: CC(C)C#CC(O)C#N
Rotational constants A, B, C (GHz): 2.90319, 0.70946, 0.64268
Dipole moment mu (Debye): 4.2034
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1796.6625
Zero-point vibrational energy (Hartree): 0.144855
Internal energy at 0 K (Hartree): -401.92865
Internal energy at 298.15 K (Hartree): -401.918033
Enthalpy at 298.15 K (Hartree): -401.917088
Free energy at 298.15 K (Hartree): -401.966548
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -1788.6196506411
Atomization energy at 298.15 K (kcal/mol): -1797.9557295431
Atomization enthalpy at 298.15 K (kcal/mol): -1808.031014047
Atomization free energy at 298.15 K (kcal/mol): -1669.5234625131