Molecule SMILES: CC12COC(C#N)C1N2
Rotational constants A, B, C (GHz): 4.00901, 1.18559, 1.03378
Dipole moment mu (Debye): 4.7671
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1157.3582
Zero-point vibrational energy (Hartree): 0.136822
Internal energy at 0 K (Hartree): -417.999159
Internal energy at 298.15 K (Hartree): -417.991087
Enthalpy at 298.15 K (Hartree): -417.990143
Free energy at 298.15 K (Hartree): -418.031795
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1684.2605113781
Atomization energy at 298.15 K (kcal/mol): -1694.304420432
Atomization enthalpy at 298.15 K (kcal/mol): -1703.78733644
Atomization free energy at 298.15 K (kcal/mol): -1568.239744859