Molecule SMILES: CC(C#C)C1OC1C#N
Rotational constants A, B, C (GHz): 2.27835, 1.22843, 0.96271
Dipole moment mu (Debye): 3.4857
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1250.8565
Zero-point vibrational energy (Hartree): 0.121617
Internal energy at 0 K (Hartree): -400.702368
Internal energy at 298.15 K (Hartree): -400.693119
Enthalpy at 298.15 K (Hartree): -400.692175
Free energy at 298.15 K (Hartree): -400.736986
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1646.968279017
Atomization energy at 298.15 K (kcal/mol): -1655.3856847431
Atomization enthalpy at 298.15 K (kcal/mol): -1664.275604746
Atomization free energy at 298.15 K (kcal/mol): -1539.1848231411