Molecule SMILES: CN=C1CC(O1)C#CC
Rotational constants A, B, C (GHz): 4.46422, 0.71106, 0.6692
Dipole moment mu (Debye): 2.7014
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1743.1989
Zero-point vibrational energy (Hartree): 0.145272
Internal energy at 0 K (Hartree): -401.92081
Internal energy at 298.15 K (Hartree): -401.910705
Enthalpy at 298.15 K (Hartree): -401.909761
Free energy at 298.15 K (Hartree): -401.958467
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1783.699980081
Atomization energy at 298.15 K (kcal/mol): -1793.3573435911
Atomization enthalpy at 298.15 K (kcal/mol): -1803.433255604
Atomization free energy at 298.15 K (kcal/mol): -1664.452562284