Molecule SMILES: C#CCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 1.99651, 1.59697, 1.03711
Dipole moment mu (Debye): 5.1767
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1155.4435
Zero-point vibrational energy (Hartree): 0.121582
Internal energy at 0 K (Hartree): -400.701631
Internal energy at 298.15 K (Hartree): -400.692447
Enthalpy at 298.15 K (Hartree): -400.691503
Free energy at 298.15 K (Hartree): -400.736463
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1646.5058048841
Atomization energy at 298.15 K (kcal/mol): -1654.9639986951
Atomization enthalpy at 298.15 K (kcal/mol): -1663.853918698
Atomization free energy at 298.15 K (kcal/mol): -1538.8566359341