Molecule SMILES: CC12OC3C(C13)C21CN1
Rotational constants A, B, C (GHz): 2.66643, 1.87511, 1.47943
Dipole moment mu (Debye): 1.1213
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 948.2736
Zero-point vibrational energy (Hartree): 0.147256
Internal energy at 0 K (Hartree): -401.848856
Internal energy at 298.15 K (Hartree): -401.841362
Enthalpy at 298.15 K (Hartree): -401.840418
Free energy at 298.15 K (Hartree): -401.880366
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1738.5481974951
Atomization energy at 298.15 K (kcal/mol): -1749.843987004
Atomization enthalpy at 298.15 K (kcal/mol): -1759.919899017
Atomization free energy at 298.15 K (kcal/mol): -1615.443481875