Molecule SMILES: CC12COC1(C#N)C2N
Rotational constants A, B, C (GHz): 2.03722, 1.64768, 1.30289
Dipole moment mu (Debye): 3.8473
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1063.4065
Zero-point vibrational energy (Hartree): 0.135139
Internal energy at 0 K (Hartree): -417.967941
Internal energy at 298.15 K (Hartree): -417.95889
Enthalpy at 298.15 K (Hartree): -417.957945
Free energy at 298.15 K (Hartree): -418.001694
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1664.6709354161
Atomization energy at 298.15 K (kcal/mol): -1674.100513159
Atomization enthalpy at 298.15 K (kcal/mol): -1683.582801658
Atomization free energy at 298.15 K (kcal/mol): -1549.35109645