Molecule SMILES: OC(C#N)C1OC2CC12
Rotational constants A, B, C (GHz): 3.98092, 1.12399, 1.03626
Dipole moment mu (Debye): 5.072
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1152.2343
Zero-point vibrational energy (Hartree): 0.124105
Internal energy at 0 K (Hartree): -437.839225
Internal energy at 298.15 K (Hartree): -437.831279
Enthalpy at 298.15 K (Hartree): -437.830335
Free energy at 298.15 K (Hartree): -437.872136
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -1596.171425467
Atomization energy at 298.15 K (kcal/mol): -1605.405847911
Atomization enthalpy at 298.15 K (kcal/mol): -1614.295767914
Atomization free energy at 298.15 K (kcal/mol): -1487.060788056