Molecule SMILES: C#CC(=O)OCC#N
Rotational constants A, B, C (GHz): 5.61734, 1.04096, 0.88304
Dipole moment mu (Debye): 2.7855
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.3027
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1174.1227
Zero-point vibrational energy (Hartree): 0.069738
Internal energy at 0 K (Hartree): -397.390335
Internal energy at 298.15 K (Hartree): -397.382375
Enthalpy at 298.15 K (Hartree): -397.381431
Free energy at 298.15 K (Hartree): -397.424012
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1219.0222012331
Atomization energy at 298.15 K (kcal/mol): -1223.804447322
Atomization enthalpy at 298.15 K (kcal/mol): -1229.730014809
Atomization free energy at 298.15 K (kcal/mol): -1146.261277665