Molecule SMILES: CC12OCC1(C#N)C2N
Rotational constants A, B, C (GHz): 2.13661, 1.59162, 1.2821
Dipole moment mu (Debye): 2.0211
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1065.3924
Zero-point vibrational energy (Hartree): 0.135172
Internal energy at 0 K (Hartree): -417.975422
Internal energy at 298.15 K (Hartree): -417.966406
Enthalpy at 298.15 K (Hartree): -417.965461
Free energy at 298.15 K (Hartree): -418.009005
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1669.365330245
Atomization energy at 298.15 K (kcal/mol): -1678.816870803
Atomization enthalpy at 298.15 K (kcal/mol): -1688.299159302
Atomization free energy at 298.15 K (kcal/mol): -1553.9388147491