Molecule SMILES: C#CCC1OC1CC#N
Rotational constants A, B, C (GHz): 6.03205, 0.67103, 0.65545
Dipole moment mu (Debye): 4.6992
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1654.9294
Zero-point vibrational energy (Hartree): 0.121783
Internal energy at 0 K (Hartree): -400.702721
Internal energy at 298.15 K (Hartree): -400.693433
Enthalpy at 298.15 K (Hartree): -400.692489
Free energy at 298.15 K (Hartree): -400.738178
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1647.1897896941
Atomization energy at 298.15 K (kcal/mol): -1655.5827225691
Atomization enthalpy at 298.15 K (kcal/mol): -1664.472642572
Atomization free energy at 298.15 K (kcal/mol): -1539.932813869