Molecule SMILES: OCC#CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.74796, 0.83401, 0.70218
Dipole moment mu (Debye): 2.0357
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1589.9398
Zero-point vibrational energy (Hartree): 0.122002
Internal energy at 0 K (Hartree): -437.82436
Internal energy at 298.15 K (Hartree): -437.814722
Enthalpy at 298.15 K (Hartree): -437.813778
Free energy at 298.15 K (Hartree): -437.861097
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1586.8435041821
Atomization energy at 298.15 K (kcal/mol): -1595.0161813981
Atomization enthalpy at 298.15 K (kcal/mol): -1603.906101401
Atomization free energy at 298.15 K (kcal/mol): -1480.1337162051