Molecule SMILES: CC(C#N)C1COC=N1
Rotational constants A, B, C (GHz): 2.57855, 1.39049, 1.17015
Dipole moment mu (Debye): 3.9341
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1107.0448
Zero-point vibrational energy (Hartree): 0.137002
Internal energy at 0 K (Hartree): -418.038391
Internal energy at 298.15 K (Hartree): -418.029868
Enthalpy at 298.15 K (Hartree): -418.028923
Free energy at 298.15 K (Hartree): -418.072313
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1708.878944466
Atomization energy at 298.15 K (kcal/mol): -1718.6398469611
Atomization enthalpy at 298.15 K (kcal/mol): -1728.12213546
Atomization free energy at 298.15 K (kcal/mol): -1593.665154521