Molecule SMILES: OCC(O)C#N
Rotational constants A, B, C (GHz): 7.60375, 2.27643, 1.85366
Dipole moment mu (Debye): 2.1065
Isotropic polarizability alpha (Bohr^3): 43.5
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 617.6379
Zero-point vibrational energy (Hartree): 0.084113
Internal energy at 0 K (Hartree): -322.425235
Internal energy at 298.15 K (Hartree): -322.418738
Enthalpy at 298.15 K (Hartree): -322.417794
Free energy at 298.15 K (Hartree): -322.455292
Heat capacity at 298.15 K (cal/mol K): 22.348
Atomization energy at 0 K (kcal/mol): -1048.275747315
Atomization energy at 298.15 K (kcal/mol): -1053.974784053
Atomization enthalpy at 298.15 K (kcal/mol): -1059.901606558
Atomization free energy at 298.15 K (kcal/mol): -978.126516205