Molecule SMILES: CC1OC2C(C#N)C12N
Rotational constants A, B, C (GHz): 2.16761, 1.57285, 1.31364
Dipole moment mu (Debye): 5.0655
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1057.6261
Zero-point vibrational energy (Hartree): 0.135519
Internal energy at 0 K (Hartree): -417.973301
Internal energy at 298.15 K (Hartree): -417.964688
Enthalpy at 298.15 K (Hartree): -417.963744
Free energy at 298.15 K (Hartree): -418.006204
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1668.0343836561
Atomization energy at 298.15 K (kcal/mol): -1677.7388103411
Atomization enthalpy at 298.15 K (kcal/mol): -1687.221726349
Atomization free energy at 298.15 K (kcal/mol): -1552.1811620401