Molecule SMILES: CC(OCC#N)C#C
Rotational constants A, B, C (GHz): 4.47479, 1.00881, 0.85959
Dipole moment mu (Debye): 4.6633
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1276.2434
Zero-point vibrational energy (Hartree): 0.115537
Internal energy at 0 K (Hartree): -362.621115
Internal energy at 298.15 K (Hartree): -362.612086
Enthalpy at 298.15 K (Hartree): -362.611142
Free energy at 298.15 K (Hartree): -362.655902
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1499.829341188
Atomization energy at 298.15 K (kcal/mol): -1507.495618641
Atomization enthalpy at 298.15 K (kcal/mol): -1515.793170148
Atomization free energy at 298.15 K (kcal/mol): -1401.279052738