Molecule SMILES: C#CCC1COC1C#N
Rotational constants A, B, C (GHz): 2.95129, 1.08146, 0.85317
Dipole moment mu (Debye): 3.9123
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1304.8741
Zero-point vibrational energy (Hartree): 0.122883
Internal energy at 0 K (Hartree): -400.70034
Internal energy at 298.15 K (Hartree): -400.691409
Enthalpy at 298.15 K (Hartree): -400.690465
Free energy at 298.15 K (Hartree): -400.735398
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1645.695690765
Atomization energy at 298.15 K (kcal/mol): -1654.3126443531
Atomization enthalpy at 298.15 K (kcal/mol): -1663.202564356
Atomization free energy at 298.15 K (kcal/mol): -1538.188338849