Molecule SMILES: CC(O)CCC#CC#N
Rotational constants A, B, C (GHz): 5.94135, 0.48759, 0.46691
Dipole moment mu (Debye): 5.4253
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 2249.048
Zero-point vibrational energy (Hartree): 0.145648
Internal energy at 0 K (Hartree): -401.944754
Internal energy at 298.15 K (Hartree): -401.934567
Enthalpy at 298.15 K (Hartree): -401.933623
Free energy at 298.15 K (Hartree): -401.98096
Heat capacity at 298.15 K (cal/mol K): 35.769
Atomization energy at 0 K (kcal/mol): -1798.7250555771
Atomization energy at 298.15 K (kcal/mol): -1808.3309633491
Atomization enthalpy at 298.15 K (kcal/mol): -1818.406875362
Atomization free energy at 298.15 K (kcal/mol): -1678.567122221