Molecule SMILES: C1CC23CC(OC=N2)C13
Rotational constants A, B, C (GHz): 3.09799, 1.80757, 1.66089
Dipole moment mu (Debye): 1.6254
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 893.4238
Zero-point vibrational energy (Hartree): 0.150518
Internal energy at 0 K (Hartree): -401.86602
Internal energy at 298.15 K (Hartree): -401.859657
Enthalpy at 298.15 K (Hartree): -401.858713
Free energy at 298.15 K (Hartree): -401.896276
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1749.3187619711
Atomization energy at 298.15 K (kcal/mol): -1761.3242641591
Atomization enthalpy at 298.15 K (kcal/mol): -1771.400176172
Atomization free energy at 298.15 K (kcal/mol): -1625.4271500651