Molecule SMILES: C(CC#CC#N)CO
Rotational constants A, B, C (GHz): 10.4954, 0.57422, 0.55
Dipole moment mu (Debye): 6.3474
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1866.1608
Zero-point vibrational energy (Hartree): 0.117652
Internal energy at 0 K (Hartree): -362.647848
Internal energy at 298.15 K (Hartree): -362.638824
Enthalpy at 298.15 K (Hartree): -362.637879
Free energy at 298.15 K (Hartree): -362.682543
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1516.6045392851
Atomization energy at 298.15 K (kcal/mol): -1524.273954283
Atomization enthalpy at 298.15 K (kcal/mol): -1532.570878281
Atomization free energy at 298.15 K (kcal/mol): -1417.9965200071