Molecule SMILES: C(C#CC=O)OCC#N
Rotational constants A, B, C (GHz): 7.75186, 0.46318, 0.43947
Dipole moment mu (Debye): 3.1437
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 2263.9829
Zero-point vibrational energy (Hartree): 0.097571
Internal energy at 0 K (Hartree): -436.646217
Internal energy at 298.15 K (Hartree): -436.636449
Enthalpy at 298.15 K (Hartree): -436.635505
Free energy at 298.15 K (Hartree): -436.683123
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1475.3997883091
Atomization energy at 298.15 K (kcal/mol): -1481.7137838671
Atomization enthalpy at 298.15 K (kcal/mol): -1489.4177118601
Atomization free energy at 298.15 K (kcal/mol): -1382.1670111251