Molecule SMILES: OCCNCC(O)C#N
Rotational constants A, B, C (GHz): 4.7421, 0.60043, 0.57896
Dipole moment mu (Debye): 6.6626
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1887.7764
Zero-point vibrational energy (Hartree): 0.158597
Internal energy at 0 K (Hartree): -456.331611
Internal energy at 298.15 K (Hartree): -456.321409
Enthalpy at 298.15 K (Hartree): -456.320464
Free energy at 298.15 K (Hartree): -456.367964
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1755.8586607691
Atomization energy at 298.15 K (kcal/mol): -1766.342453632
Atomization enthalpy at 298.15 K (kcal/mol): -1777.010734141
Atomization free energy at 298.15 K (kcal/mol): -1628.543359759