Molecule SMILES: C(C#CCO)C#CC#N
Rotational constants A, B, C (GHz): 4.45005, 0.4841, 0.44908
Dipole moment mu (Debye): 5.2045
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 2269.8069
Zero-point vibrational energy (Hartree): 0.098748
Internal energy at 0 K (Hartree): -399.490971
Internal energy at 298.15 K (Hartree): -399.481107
Enthalpy at 298.15 K (Hartree): -399.480163
Free energy at 298.15 K (Hartree): -399.528309
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1514.6573788581
Atomization energy at 298.15 K (kcal/mol): -1520.9117610611
Atomization enthalpy at 298.15 K (kcal/mol): -1528.615689054
Atomization free energy at 298.15 K (kcal/mol): -1421.951709234