Molecule SMILES: CC(C)(CC#CC#N)O
Rotational constants A, B, C (GHz): 4.26782, 0.67604, 0.66411
Dipole moment mu (Debye): 6.2142
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1716.5879
Zero-point vibrational energy (Hartree): 0.14448
Internal energy at 0 K (Hartree): -401.946817
Internal energy at 298.15 K (Hartree): -401.936583
Enthalpy at 298.15 K (Hartree): -401.935639
Free energy at 298.15 K (Hartree): -401.982238
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -1800.0196066441
Atomization energy at 298.15 K (kcal/mol): -1809.596021493
Atomization enthalpy at 298.15 K (kcal/mol): -1819.671933506
Atomization free energy at 298.15 K (kcal/mol): -1679.369078723